| Name | Version | Summary | date |
| psi4-step |
2024.3.17 |
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4 |
2024-03-17 21:24:23 |
| vqepy |
1.0.1 |
An open source Python package for molecular and condensed matter VQE research |
2024-02-23 18:07:12 |
| NewtonNet |
1.1.1 |
A Newtonian message passing network for deep learning of interatomic potentials and forces |
2023-11-12 20:38:40 |
| chemml |
1.3 |
A Machine Learning and Informatics Program Suite for the Chemical and Materials Sciences |
2023-10-08 16:08:31 |
| GQCConstraints |
1.1.1 |
This library build on GQCP provides easy to work with utilities in order to perform constrained quantum chemical calculations. |
2023-08-18 12:28:49 |
| sac2021 |
0.0.3 |
5th solution for Samsung AI Challenge for Scientific Discovery (2021) |
2023-03-10 09:10:37 |
| resultsFile |
2.4 |
Module for reading output files of quantum chemistry codes. |
2022-02-17 15:02:43 |