| Name | Version | Summary | date |
| dxtb |
0.3.0 |
Fully Differentiable Approach to Extended Tight Binding |
2025-08-10 07:12:41 |
| quansino |
0.1.1 |
`quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms |
2025-08-08 15:51:03 |
| tad-mctc |
0.5.3 |
Torch Autodiff Utility |
2025-08-03 16:26:18 |
| chemgraphagent |
0.1.1 |
A computational chemistry agent for molecular simulation tasks. |
2025-07-09 03:01:24 |
| openfermion |
1.7.0 |
The electronic structure package for quantum computers. |
2025-02-11 23:40:24 |
| QuantumTuna |
0.6.1 |
A user-friendly quantum chemistry program for diatomics. |
2025-01-26 16:00:14 |
| qmllib |
1.1.9 |
Python/Fortran toolkit for representation of molecules and solids for machine learning of properties of molecules and solids. |
2025-01-13 21:13:11 |
| dspawpy |
1.7.3 |
Tools for dspaw |
2024-12-09 02:12:20 |
| psi4-step |
2024.12.7 |
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4 |
2024-12-07 15:48:02 |
| qc-cuGBasis |
1.0.1.post2 |
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs. |
2024-10-25 02:11:22 |
| nomodeco |
0.2.6 |
a python package for the determination of optimal internal coordinate systems for molecular structures |
2024-10-12 09:31:41 |
| packaging-extrapolation |
1.1.0 |
Extrapolation methods for complete basis sets |
2024-06-18 08:39:20 |