| Name | Version | Summary | date |
| mddatasetbuilder |
1.3.8 |
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically. |
2023-09-08 17:28:56 |
| pymatgen-analysis-diffusion |
2023.8.15 |
Add-on to pymatgen for diffusion analysis. |
2023-08-16 04:00:39 |
| iprPy |
0.11.6 |
Interatomic Potential Repository Python Property Calculations and Tools |
2023-07-31 21:07:34 |
| emc-pypi |
2023.8.2 |
Python interface for the Enhanced Monte Carlo (EMC) package |
2023-07-27 22:28:56 |
| potentials |
0.3.7 |
API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties. |
2023-07-27 17:47:16 |
| pybdynamics |
0.0.2 |
Functions for BD simulations and data-analysis |
2023-06-28 17:34:07 |
| cpctools |
0.1.0 |
A package for creating and studying SOAP fingerprints |
2023-04-11 14:49:19 |
| atsim.potentials |
0.4.1 |
atsim.potentials provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS |
2022-12-22 20:01:20 |
| RCBS.py |
0.2.0 |
Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAnalysis. |
2022-12-20 13:08:29 |
| AutoPoly |
0.0.1 |
AutoPoly |
2022-12-12 23:05:31 |
| logdensity |
0.1.dev0 |
take the logarithm of a cryo-EM density |
2022-12-02 14:08:55 |
| rigidbodyfit |
1.1 |
Align biomolecular structures with densities |
2022-05-09 17:56:42 |