Manuscript for the Journal of Open Source Science on open, reproducible calculation of assembly indices

Fast calculations of molecular assembly indices in Rust

automated reaction profile generation

SO3krates and Universal Pairwise Force Field for Molecular Simulation

PDBFixer fixes problems in PDB files

Describe and apply transformation on molecular structures and topologies

Automatic MARTINI parametrization of small organic molecules

Genome modeling and design across all domains of life

A dipole model trained on the SPICE dataset.

Kernel Density Estimation and (re)sampling

MAYGEN is an open source chemical structure generator based on the orderly graph generation method.

Fully open reproduction of DeepSeek-R1

Official code for "F5-TTS: A Fairytaler that Fakes Fluent and Faithful Speech with Flow Matching"

Minimal centered differences package

crash example

Hydrogen tunnelling on Graphene project

Effect of Helicase Cleavage on Guanine - Cytosine Tautomerism

Some useful functions for ASE

Useful functions

Example input files for Eureka HPC

Code for the ASE CP2K calculator but without using cp2k-shell

Modified QChem calculator file