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@chrisiacovella chrisiacovella released this 20 Sep 18:22
· 575 commits to main since this release
v0.1.1
56672f3
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GPG key ID: B5690EEEBB952194
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This release provides several improvements and bug fixes.

Major bug fixes:

  • Related to calculating losses when training with forces: #239, #240, #243
  • PhysNet interaction module: #236

Notable additions:

  • AimNet2 added to the available: NNPs #253
  • Additional PhAlkEthOH dataset versions, including a version that removes configurations with high energy: #245
  • Support to enable multiple cutoffs for models: #238
  • Routines for handling long-range electrostatics (following the PhysNet approach): #235
  • Charge conservation scheme: #234
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