| Name | Version | Summary | date |
| GaussParse |
1.2.1 |
GaussParse is a python package to parse Gaussian output files. |
2025-01-08 23:00:34 |
| tad-mctc |
0.3.2 |
Torch Autodiff Utility |
2025-01-08 19:24:03 |
| quansino |
0.0.1 |
`quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms |
2025-01-07 22:34:20 |
| plams |
2024.105 |
Python Library for Automating Molecular Simulations |
2024-11-20 14:43:15 |
| aqme |
1.7.0 |
Automated Quantum Mechanical Environments |
2024-10-31 16:53:08 |
| dxtb |
0.1.1 |
Fully Differentiable Approach to Extended Tight Binding |
2024-10-21 18:46:06 |
| Soprano |
0.9.2 |
A Python library to crack crystals |
2024-10-03 09:50:06 |
| cgen2gmx |
1.1.0 |
A small commandline tool for managing forcefield parameters used in molecular dynamics simulations |
2024-08-25 19:17:10 |
| molcomplex |
1.0.3 |
Molecular Complexity Calculations |
2024-07-20 06:23:58 |
| aimDIAS |
1.1.0 |
SUPER FAST D/I analysis with aimnet2 |
2024-07-09 22:44:33 |
| octadist |
3.1.0 |
OctaDist: A tool for calculating distortion parameters in molecule. |
2024-03-19 13:47:23 |