From 1229f4220fcbeee36afb28b151bdea3de8539d63 Mon Sep 17 00:00:00 2001 From: knc6 Date: Sat, 22 Jun 2024 14:28:37 -0400 Subject: [PATCH] Add forward. --- .../forward_model/POSCAR-JVASP-10.vasp | 11 +++ .../forward_model/POSCAR-JVASP-107772.vasp | 12 ++++ .../forward_model/POSCAR-JVASP-1372.vasp | 10 +++ .../forward_model/POSCAR-JVASP-14014.vasp | 20 ++++++ .../forward_model/POSCAR-JVASP-14873.vasp | 15 ++++ .../forward_model/POSCAR-JVASP-15345.vasp | 12 ++++ .../forward_model/POSCAR-JVASP-1996.vasp | 10 +++ .../forward_model/POSCAR-JVASP-21210.vasp | 9 +++ .../forward_model/POSCAR-JVASP-22556.vasp | 13 ++++ .../forward_model/POSCAR-JVASP-28397.vasp | 16 +++++ .../forward_model/POSCAR-JVASP-28565.vasp | 17 +++++ .../forward_model/POSCAR-JVASP-28634.vasp | 20 ++++++ .../forward_model/POSCAR-JVASP-28704.vasp | 20 ++++++ .../forward_model/POSCAR-JVASP-42300.vasp | 30 ++++++++ .../forward_model/POSCAR-JVASP-48166.vasp | 22 ++++++ .../forward_model/POSCAR-JVASP-50332.vasp | 13 ++++ .../forward_model/POSCAR-JVASP-60702.vasp | 52 ++++++++++++++ .../forward_model/POSCAR-JVASP-63912.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64003.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64045.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64240.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64377.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64584.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64664.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64719.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-64906.vasp | 12 ++++ .../forward_model/POSCAR-JVASP-65062.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-65101.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-86097.vasp | 15 ++++ .../forward_model/POSCAR-JVASP-86205.vasp | 25 +++++++ .../forward_model/POSCAR-JVASP-86436.vasp | 16 +++++ .../forward_model/POSCAR-JVASP-86726.vasp | 14 ++++ .../forward_model/POSCAR-JVASP-86968.vasp | 17 +++++ .../forward_model/POSCAR-JVASP-89025.vasp | 44 ++++++++++++ .../forward_model/POSCAR-JVASP-89265.vasp | 36 ++++++++++ .../forward_model/POSCAR-JVASP-90228.vasp | 17 +++++ .../forward_model/POSCAR-JVASP-90532.vasp | 17 +++++ .../forward_model/POSCAR-JVASP-90856.vasp | 16 +++++ .../forward_model/POSCAR-JVASP-97378.vasp | 44 ++++++++++++ .../forward_model/POSCAR-JVASP-97499.vasp | 56 +++++++++++++++ .../forward_model/POSCAR-JVASP-97570.vasp | 30 ++++++++ .../forward_model/POSCAR-JVASP-97677.vasp | 72 +++++++++++++++++++ .../forward_model/POSCAR-JVASP-97799.vasp | 32 +++++++++ .../forward_model/POSCAR-JVASP-97915.vasp | 43 +++++++++++ .../forward_model/POSCAR-JVASP-97984.vasp | 20 ++++++ .../forward_model/POSCAR-JVASP-98167.vasp | 38 ++++++++++ .../forward_model/POSCAR-JVASP-98224.vasp | 18 +++++ .../forward_model/POSCAR-JVASP-98225.vasp | 40 +++++++++++ .../forward_model/POSCAR-JVASP-98284.vasp | 35 +++++++++ .../forward_model/POSCAR-JVASP-98550.vasp | 28 ++++++++ atomgpt/examples/forward_model/config.json | 22 ++++++ .../forward_model/generate_sample_data_reg.py | 21 ++++++ atomgpt/examples/forward_model/id_prop.csv | 50 +++++++++++++ atomgpt/tests/test_forward.py | 4 ++ 54 files changed, 1224 insertions(+) create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-10.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-107772.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-1372.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-14014.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-14873.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-15345.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-1996.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-21210.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-22556.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-28397.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-28565.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-28634.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-28704.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-42300.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-48166.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-50332.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-60702.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-63912.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64003.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64045.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64240.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64377.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64584.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64664.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64719.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-64906.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-65062.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-65101.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-86097.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-86205.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-86436.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-86726.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-86968.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-89025.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-89265.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-90228.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-90532.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-90856.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97378.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97499.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97570.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97677.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97799.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97915.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-97984.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-98167.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-98224.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-98225.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-98284.vasp create mode 100644 atomgpt/examples/forward_model/POSCAR-JVASP-98550.vasp create mode 100644 atomgpt/examples/forward_model/config.json create mode 100644 atomgpt/examples/forward_model/generate_sample_data_reg.py create mode 100644 atomgpt/examples/forward_model/id_prop.csv create mode 100644 atomgpt/tests/test_forward.py diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-10.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-10.vasp new file mode 100644 index 0000000..85127db --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-10.vasp @@ -0,0 +1,11 @@ +System +1.0 +1.6777483798834445 -2.9059452409270157 -1.1e-15 +1.6777483798834438 2.9059452409270126 -7e-16 +-6.5e-15 -8e-16 6.220805465667012 +V Se +1 2 +direct +0.0 0.0 0.0 +0.6666669999999968 0.3333330000000032 0.7479606991085345 +0.3333330000000032 0.6666669999999968 0.252039300891465 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-107772.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-107772.vasp new file mode 100644 index 0000000..c82d465 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-107772.vasp @@ -0,0 +1,12 @@ +System +1.0 +4.376835486482439 0.0086562096165887 7.148251977291244 +2.0211490103296166 3.8822313794698684 7.148251977291244 +0.0142338540946976 0.008656214510917 8.38176620441039 +Bi Sb +3 1 +direct +0.11687114695010013 0.11687114695010009 0.11687114695134818 +0.885057350916569 0.8850573509165686 0.8850573509144881 +0.3806761740317465 0.3806761740317465 0.3806761740305207 +0.6173953281015849 0.6173953281015848 0.6173953281036431 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-1372.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-1372.vasp new file mode 100644 index 0000000..6587367 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-1372.vasp @@ -0,0 +1,10 @@ +System +1.0 +3.5058938597621094 -3.081249e-10 2.0241289627124215 +1.1686312862968669 3.3053879820023613 2.0241289627124215 +-8.715088e-10 -6.162497e-10 4.048256928443838 +Al As +1 1 +direct +0.0 0.0 0.0 +0.24999999999999997 0.25 0.24999999999999997 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-14014.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-14014.vasp new file mode 100644 index 0000000..40909ae --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-14014.vasp @@ -0,0 +1,20 @@ +System +1.0 +4.157436115454804 -0.0 0.0 +-0.0 7.038494037846648 0.0 +0.0 0.0 7.411178065479046 +Tb Mn Si +4 4 4 +direct +0.25 0.5014870121743014 0.1863876024079978 +0.75 0.49851298782569875 0.8136123975920022 +0.25 0.0014870121743013 0.3136123975920026 +0.75 0.9985129878256985 0.6863876024079979 +0.75 0.8608859093979077 0.06027225572734521 +0.25 0.1391140906020922 0.939727744272655 +0.75 0.3608859093979077 0.43972774427265476 +0.25 0.6391140906020923 0.5602722557273451 +0.25 0.792634730215007 0.8919146343653592 +0.75 0.207365269784993 0.10808536563464112 +0.25 0.2926347302150071 0.6080853656346409 +0.75 0.707365269784993 0.3919146343653588 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-14873.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-14873.vasp new file mode 100644 index 0000000..cb44176 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-14873.vasp @@ -0,0 +1,15 @@ +System +1.0 +4.191262576674699 0.0 -0.0 +-0.0 4.191262576674699 0.0 +-0.0 0.0 4.191262576674699 +Sr B +1 6 +direct +0.0 0.0 0.0 +0.2028453684309125 0.5 0.5 +0.5 0.5 0.7971546315690875 +0.5 0.5 0.2028453684309125 +0.5 0.2028453684309125 0.5 +0.5 0.7971546315690875 0.5 +0.7971546315690875 0.5 0.5 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-15345.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-15345.vasp new file mode 100644 index 0000000..8ef52b8 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-15345.vasp @@ -0,0 +1,12 @@ +System +1.0 +3.5666343258756448 0.0 0.0 +0.0 3.60492483256326 -1.0516480500920402 +0.0 0.0043800721536433 3.7551864245512623 +Y Co C +1 1 2 +direct +0.0 0.9970518040927455 0.00294819590736377 +0.5 0.6150401254054609 0.3849598745944179 +0.5 0.15192770422861318 0.5440196337270639 +0.5 0.4559803662731792 0.8480722957711558 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-1996.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-1996.vasp new file mode 100644 index 0000000..2d52130 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-1996.vasp @@ -0,0 +1,10 @@ +System +1.0 +3.93712543178282 0.0 2.273100275741533 +1.3123751439276066 3.7119571065192623 2.273100275741533 +0.0 0.0 4.546200551483066 +Na I +1 1 +direct +0.0 0.0 0.0 +0.5 0.5 0.5 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-21210.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-21210.vasp new file mode 100644 index 0000000..b9909e2 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-21210.vasp @@ -0,0 +1,9 @@ +System +1.0 +1.6712283e-08 -2.508029669761222 3.5458136263853106 +-2.172017276374766 1.254014874098203 3.545813646368687 +-2.17201803290572 -1.254014795663004 -3.5458136064019246 +Xe +1 +direct +0.0 0.0 0.0 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-22556.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-22556.vasp new file mode 100644 index 0000000..a6c11df --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-22556.vasp @@ -0,0 +1,13 @@ +System +1.0 +3.790914410660539 -0.0 0.0 +0.0 3.790914410660539 0.0 +-0.0 -0.0 3.790914410660539 +Sr Fe O +1 1 3 +direct +0.4999990000000025 0.4999990000000025 0.4999990000000025 +0.0 0.0 0.0 +0.4999990000000025 0.0 0.0 +0.0 0.4999990000000025 0.0 +0.0 0.0 0.4999990000000025 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-28397.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-28397.vasp new file mode 100644 index 0000000..a6c2ed5 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-28397.vasp @@ -0,0 +1,16 @@ +System +1.0 +0.0 -3.9587610833154616 0.0 +-6.655928089533787 0.0 0.0 +0.0 0.0 -23.94045079597872 +Si S +4 4 +direct +0.0 0.0 0.5217263648738928 +0.0 0.5 0.5217263648738928 +0.5 0.0 0.4661843287970869 +0.5 0.5 0.4661843287970869 +0.0524900550457348 0.7500000000000001 0.5792751627500841 +0.9475099449542649 0.25 0.5792751627500841 +0.4474867899417421 0.7500000000000001 0.40863414357892813 +0.5525132100582582 0.25 0.40863414357892813 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-28565.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-28565.vasp new file mode 100644 index 0000000..99358ee --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-28565.vasp @@ -0,0 +1,17 @@ +System +1.0 +3.3542337275744103 0.0 0.0 +-1.6771168637872051 2.904850045503021 0.0002624763854255 +0.0 0.0027191662067697 29.227006366170723 +Te Mo W Se S +2 2 1 2 2 +direct +0.3332869375319439 0.6665748750638851 0.40880470960271253 +0.3334050587801155 0.6668121175602401 0.2788667649202174 +0.3335186248083656 0.6670362496167267 0.11458088390572692 +0.6666801663591748 0.33335933271835083 0.3438741864905265 +0.3331138284834239 0.6662286569668452 0.5825261819744669 +0.6664959135073409 0.3329918270146898 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b/atomgpt/examples/forward_model/POSCAR-JVASP-64003.vasp @@ -0,0 +1,14 @@ +System +1.0 +0.0 4.901572410735 4.901572410735 +4.901572410735 0.0 4.901572410735 +4.901572410735 4.901572410735 0.0 +Ba Te Se +4 1 1 +direct +0.12515186443486964 0.6249493785217126 0.6249493785217126 +0.6249493785217126 0.6249493785217126 0.6249493785217126 +0.6249493785217125 0.12515186443486964 0.6249493785217127 +0.6249493785217126 0.6249493785217126 0.12515186443486961 +0.0 0.0 0.0 +0.25 0.25 0.25 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-64045.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-64045.vasp new file mode 100644 index 0000000..ea1eb3f --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-64045.vasp @@ -0,0 +1,14 @@ +System +1.0 +0.0 4.936437902689708 4.936437902689708 +4.936437902689708 0.0 4.936437902689708 +4.936437902689708 4.936437902689708 0.0 +Ba Ta Zn +4 1 1 +direct +0.12583664735322053 0.624721450882259 0.6247214508822589 +0.624721450882259 0.624721450882259 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b/atomgpt/examples/forward_model/POSCAR-JVASP-64377.vasp new file mode 100644 index 0000000..0e33f0b --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-64377.vasp @@ -0,0 +1,14 @@ +System +1.0 +0.0 5.129874508851702 5.129874508851702 +5.129874508851702 -0.0 5.129874508851702 +5.129874508851702 5.129874508851702 0.0 +Ba Li Hf +4 1 1 +direct +0.12806946960819965 0.623976510130601 0.623976510130601 +0.623976510130601 0.623976510130601 0.623976510130601 +0.6239765101306008 0.12806946960819962 0.623976510130601 +0.623976510130601 0.623976510130601 0.12806946960819957 +0.0 0.0 0.0 +0.25 0.25 0.25 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-64584.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-64584.vasp new file mode 100644 index 0000000..0cc0388 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-64584.vasp @@ -0,0 +1,14 @@ +System +1.0 +0.0 5.104615296684174 5.104615296684174 +5.104615296684174 -0.0 5.104615296684174 +5.104615296684174 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diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-64719.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-64719.vasp new file mode 100644 index 0000000..6ecdbd0 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-64719.vasp @@ -0,0 +1,14 @@ +System +1.0 +-0.0 5.037541505850243 5.037541505850243 +5.037541505850243 -0.0 5.037541505850243 +5.037541505850243 5.037541505850243 -0.0 +Ba Y Nb +4 1 1 +direct +0.12648425569773464 0.6245049147674203 0.6245049147674203 +0.6245049147674203 0.6245049147674203 0.6245049147674203 +0.6245049147674202 0.12648425569773467 0.6245049147674204 +0.6245049147674203 0.6245049147674203 0.1264842556977346 +0.0 0.0 0.0 +0.25 0.25 0.25 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-64906.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-64906.vasp new file mode 100644 index 0000000..59a934a --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-64906.vasp @@ -0,0 +1,12 @@ +System +1.0 +-1.833590720595598 1.833590720595598 3.4849681632445244 +1.833590720595598 -1.833590720595598 3.4849681632445244 +1.833590720595598 1.833590720595598 -3.4849681632445244 +Be Os Ru +2 1 1 +direct +0.0 0.0 0.0 +0.2500000000000001 0.7500000000000001 0.49999999999999994 +0.5000000000000001 0.5000000000000001 3.027457132251912e-17 +0.75 0.25000000000000006 0.49999999999999994 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-65062.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-65062.vasp new file mode 100644 index 0000000..41f18f6 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-65062.vasp @@ -0,0 +1,14 @@ +System +1.0 +-0.0 4.326757913323647 4.326757913323647 +4.326757913323647 -0.0 4.326757913323647 +4.326757913323647 4.326757913323647 0.0 +Ca Be W +4 1 1 +direct +0.12651687616680074 0.6244947079443989 0.624494707944399 +0.6244947079443989 0.6244947079443989 0.6244947079443989 +0.6244947079443989 0.12651687616680074 0.624494707944399 +0.6244947079443989 0.6244947079443989 0.12651687616680074 +0.0 0.0 0.0 +0.25 0.25 0.25 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-65101.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-65101.vasp new file mode 100644 index 0000000..ce17dcf --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-65101.vasp @@ -0,0 +1,14 @@ +System +1.0 +-0.0 4.517300851474054 4.517300851474054 +4.517300851474054 -0.0 4.517300851474054 +4.517300851474054 4.517300851474054 0.0 +Be Re Bi +1 1 4 +direct +0.0 0.0 0.0 +0.25 0.25 0.25 +0.12379293854128284 0.6254026871529048 0.6254026871529049 +0.6254026871529048 0.6254026871529048 0.6254026871529048 +0.6254026871529048 0.12379293854128279 0.6254026871529049 +0.6254026871529048 0.6254026871529048 0.12379293854128282 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-86097.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-86097.vasp new file mode 100644 index 0000000..b6f8623 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-86097.vasp @@ -0,0 +1,15 @@ +System +1.0 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a/atomgpt/examples/forward_model/POSCAR-JVASP-90532.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-90532.vasp new file mode 100644 index 0000000..e5a649b --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-90532.vasp @@ -0,0 +1,17 @@ +System +1.0 +4.839493559425439 9.711650542e-07 -8.2659482e-09 +-2.4197477394300204 1.3970411289521494 4.689348110583432 +2.419747734687513 -4.1911243580215105 -4.1329757e-09 +Fe O F +3 3 3 +direct +0.1432268964242956 0.4296806893998879 0.143226896466627 +0.3470255163443093 0.041075548887188895 0.3470255162957263 +0.6739576866664513 0.0218710599842613 0.6739576866614234 +0.06985702181908923 0.2234090456504851 0.4226003260415003 +0.42260032609601567 0.22340904573043846 0.7309516977419275 +0.7309516978403365 0.2234090457085869 0.069857021913083 +0.2720172600485725 0.7611818548508624 0.9322304762730241 +0.5569341185262024 0.7611818549153203 0.2720172600461496 +0.9322304762347267 0.7611818548729726 0.5569341185605378 diff --git 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10.078960482406687 4.68379165911536 +-0.0225986115420174 -0.0217823440827324 11.18088794197207 +Ce Al Pt +2 16 9 +direct +0.7729758866231833 0.2270241133767581 0.22702411337675668 +0.2270241133768166 0.7729758866232419 0.7729758866232433 +0.41302533231747257 0.08697466768262302 0.0869746676826307 +0.6092469568259418 0.5088488541309232 0.2726572222159233 +0.07868697617549565 0.7500223900184196 0.09260365762985412 +0.9213130238236903 0.9073963423701478 0.24997760998156796 +0.3907530431740579 0.4911511458690767 0.727342777784077 +3.908351300980554e-13 0.6114325604750731 0.3885674395249293 +-3.9092675417696086e-13 0.3885674395249265 0.6114325604750706 +0.2038696013497933 0.1043155936215737 0.48794521367760824 +0.7961303986502066 0.8956844063784264 0.5120547863223917 +0.39075304317336657 0.7273427777840595 0.4911511458690852 +0.5869746676825269 0.9130253323173767 0.9130253323173695 +0.9213130238245042 0.24997760998158017 0.907396342370146 +0.7961303986497686 0.5120547863223823 0.8956844063784296 +0.07868697617630949 0.0926036576298526 0.7500223900184319 +0.6092469568266334 0.2726572222159407 0.5088488541309149 +0.20386960135023124 0.4879452136776175 0.10431559362157082 +0.6603198615884197 0.654873343416703 0.024486933406104826 +0.0 0.0 0.0 +0.12663226539630895 0.3733677346041817 0.37336773460418043 +0.5000000000022752 0.7420940413472576 0.2579059586527599 +0.8733677346036909 0.6266322653958185 0.6266322653958197 +0.6603198615880616 0.0244869334061086 0.6548733434166955 +0.3396801384115801 0.3451266565832974 0.9755130665938954 +0.4999999999977247 0.257905958652742 0.7420940413472402 +0.33968013841193834 0.9755130665938914 0.3451266565833046 diff --git a/atomgpt/examples/forward_model/POSCAR-JVASP-98550.vasp b/atomgpt/examples/forward_model/POSCAR-JVASP-98550.vasp new file mode 100644 index 0000000..05410e9 --- /dev/null +++ b/atomgpt/examples/forward_model/POSCAR-JVASP-98550.vasp @@ -0,0 +1,28 @@ +System +1.0 +5.587070827330502 -0.006443663978878 8.473581541003853 +2.5373192932596913 4.977690990539769 8.473581542763228 +-0.0105307188315544 -0.0064436553469877 10.149720526368277 +Ba Ce Mn O +4 1 3 12 +direct +0.28264367693988574 0.28264367693994413 0.2826436769399879 +0.1310808696891535 0.1310808696891073 0.1310808696890726 +0.7173563230601145 0.7173563230600561 0.7173563230600122 +0.8689191303108464 0.8689191303108927 0.8689191303109276 +0.0 0.0 0.0 +0.4140467937920819 0.4140467937934521 0.4140467937944797 +0.5859532062079178 0.5859532062065482 0.5859532062055202 +0.5000000000000001 0.5000000000000001 0.49999999999999983 +0.7768348018841693 0.3112300725269809 0.7768348018805026 +0.6058084472441644 0.6058084472425342 0.16339896390998823 +0.163398963908445 0.6058084472430464 0.6058084472438565 +0.3941915527558357 0.3941915527574657 0.8366010360900124 +0.8366010360915549 0.39419155275695367 0.39419155275614365 +0.22316519811385446 0.223165198118644 0.6887699274751438 +0.39419155275677753 0.8366010360895119 0.39419155275759765 +0.3112300725235278 0.7768348018830311 0.7768348018841541 +0.6058084472432221 0.16339896391048817 0.6058084472424022 +0.7768348018861453 0.7768348018813561 0.3112300725248564 +0.6887699274764723 0.2231651981169689 0.22316519811584606 +0.2231651981158307 0.6887699274730187 0.22316519811949784 diff --git a/atomgpt/examples/forward_model/config.json b/atomgpt/examples/forward_model/config.json new file mode 100644 index 0000000..446d714 --- /dev/null +++ b/atomgpt/examples/forward_model/config.json @@ -0,0 +1,22 @@ +{ + "id_prop_path": "atomgpt/examples/forward_model/id_prop.csv", + "prefix": "atomgpt_run", + "model_name": "gpt2", + "batch_size": 5, + "max_length": 512, + "num_epochs": 3, + "latent_dim": 1024, + "learning_rate": 0.001, + "test_each_run": true, + "include_struct": false, + "pretrained_path": "", + "seed_val": 42, + "n_train": 40, + "n_val": 5, + "n_test": 5, + "output_dir": "atomgpt/examples/forward_model/out", + "train_ratio": null, + "val_ratio": 0.1, + "test_ratio": 0.1, + "keep_data_order": true +} diff --git a/atomgpt/examples/forward_model/generate_sample_data_reg.py b/atomgpt/examples/forward_model/generate_sample_data_reg.py new file mode 100644 index 0000000..90561be --- /dev/null +++ b/atomgpt/examples/forward_model/generate_sample_data_reg.py @@ -0,0 +1,21 @@ +"""Module to generate example dataset.""" +from jarvis.db.figshare import data as jdata +from jarvis.core.atoms import Atoms + +dft_3d = jdata("dft_3d") +prop = "optb88vdw_bandgap" +max_samples = 50 +f = open("id_prop.csv", "w") +count = 0 +for i in dft_3d: + atoms = Atoms.from_dict(i["atoms"]) + jid = i["jid"] + poscar_name = "POSCAR-" + jid + ".vasp" + target = i[prop] + if target != "na": + atoms.write_poscar(poscar_name) + f.write("%s,%6f\n" % (poscar_name, target)) + count += 1 + if count == max_samples: + break +f.close() diff --git a/atomgpt/examples/forward_model/id_prop.csv b/atomgpt/examples/forward_model/id_prop.csv new file mode 100644 index 0000000..0be68da --- /dev/null +++ b/atomgpt/examples/forward_model/id_prop.csv @@ -0,0 +1,50 @@ +POSCAR-JVASP-90856.vasp,0.000000 +POSCAR-JVASP-86097.vasp,0.000000 +POSCAR-JVASP-64906.vasp,0.000000 +POSCAR-JVASP-98225.vasp,0.472000 +POSCAR-JVASP-10.vasp,0.000000 +POSCAR-JVASP-14014.vasp,0.000000 +POSCAR-JVASP-64664.vasp,0.000000 +POSCAR-JVASP-22556.vasp,0.000000 +POSCAR-JVASP-86726.vasp,0.000000 +POSCAR-JVASP-28634.vasp,0.689000 +POSCAR-JVASP-98550.vasp,1.517000 +POSCAR-JVASP-89265.vasp,0.000000 +POSCAR-JVASP-97915.vasp,0.000000 +POSCAR-JVASP-90228.vasp,0.000000 +POSCAR-JVASP-42300.vasp,0.000000 +POSCAR-JVASP-86968.vasp,2.122000 +POSCAR-JVASP-90532.vasp,0.000000 +POSCAR-JVASP-50332.vasp,0.000000 +POSCAR-JVASP-86205.vasp,0.000000 +POSCAR-JVASP-28704.vasp,0.502000 +POSCAR-JVASP-60702.vasp,1.197000 +POSCAR-JVASP-97799.vasp,0.560000 +POSCAR-JVASP-28565.vasp,0.051000 +POSCAR-JVASP-86436.vasp,4.907000 +POSCAR-JVASP-1372.vasp,1.681000 +POSCAR-JVASP-14873.vasp,0.016000 +POSCAR-JVASP-28397.vasp,0.658000 +POSCAR-JVASP-98284.vasp,0.000000 +POSCAR-JVASP-89025.vasp,2.472000 +POSCAR-JVASP-1996.vasp,3.851000 +POSCAR-JVASP-48166.vasp,0.482000 +POSCAR-JVASP-15345.vasp,0.000000 +POSCAR-JVASP-97378.vasp,0.924000 +POSCAR-JVASP-97984.vasp,4.030000 +POSCAR-JVASP-98224.vasp,0.000000 +POSCAR-JVASP-98167.vasp,0.239000 +POSCAR-JVASP-64045.vasp,0.000000 +POSCAR-JVASP-63912.vasp,0.000000 +POSCAR-JVASP-64003.vasp,0.000000 +POSCAR-JVASP-64584.vasp,0.000000 +POSCAR-JVASP-64240.vasp,0.000000 +POSCAR-JVASP-107772.vasp,0.000000 +POSCAR-JVASP-64719.vasp,0.000000 +POSCAR-JVASP-97499.vasp,1.569000 +POSCAR-JVASP-64377.vasp,0.000000 +POSCAR-JVASP-21210.vasp,6.149000 +POSCAR-JVASP-97677.vasp,4.072000 +POSCAR-JVASP-65101.vasp,0.000000 +POSCAR-JVASP-65062.vasp,0.000000 +POSCAR-JVASP-97570.vasp,2.341000 diff --git a/atomgpt/tests/test_forward.py b/atomgpt/tests/test_forward.py new file mode 100644 index 0000000..c6ffc1f --- /dev/null +++ b/atomgpt/tests/test_forward.py @@ -0,0 +1,4 @@ +import os +def test_forward(): + cmd='python atomgpt/forward_models/forward_models.py --config_name atomgpt/examples/forward_model/config.json' + os.system(cmd)