| Name | Version | Summary | date |
| freud-analysis |
3.4.0 |
Powerful, efficient trajectory analysis in scientific Python. |
2025-08-05 20:42:38 |
| iprPy |
0.11.8 |
Interatomic Potential Repository Python Property Calculations and Tools |
2025-08-05 16:45:43 |
| atomman |
1.5.2 |
Atomistic Manipulation Toolkit |
2025-08-04 19:43:06 |
| aimmd |
0.9.3 |
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sampleand understand rare transition events. |
2025-08-03 14:17:25 |
| lammps-step |
2025.8.2 |
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code. |
2025-08-02 21:24:07 |
| franken |
0.4.0 |
Franken fine-tuning scheme for ML potentials |
2025-07-31 07:26:36 |
| maicos |
0.11.2 |
Analyse molecular dynamics simulations of interfacial and confined systems. |
2025-07-15 10:24:46 |
| GromacsWrapper |
0.9.2 |
A Python wrapper around the GROMACS tools. |
2025-07-12 00:46:17 |
| waterEntropy |
1.0.1 |
Python package for calculating interfacial water entropy from molecular dynamics simulations. |
2025-04-07 13:32:27 |
| aton |
0.2.4 |
The Ab-iniTiO & Neutron research toolbox, or ATON, provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science. |
2025-02-26 19:14:58 |
| torch-pme |
0.3.0 |
Particle-mesh based calculations of long-range interactions in PyTorch |
2025-02-21 17:09:07 |
| thotpy |
5.5.1 |
The Text enHancement & Optimization for scienTific research with Python, or just ThothPy, allows you to create, modify and analyze all kinds of text files, with a special focus on (but not limited to) ab-initio calculations. |
2025-01-07 16:24:48 |
| waterdynamics |
1.2.0 |
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules. |
2024-11-25 18:37:13 |
| GEMDAT |
1.5.1 |
Generalized Molecular Dynamics Analysis Tool |
2024-11-25 11:13:42 |
| mdahole2 |
0.5.0 |
A Python interface for the HOLE suite tools to analyze an ion channel pore or transporter pathway as a function of time or arbitrary order parameters. |
2024-11-23 00:20:34 |
| pathsimanalysis |
1.2.0 |
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances. |
2024-11-23 00:19:30 |
| fhi-vibes |
1.1.0 |
Fritz Haber Institute Vibrational Simulations |
2024-11-19 18:58:57 |
| mdigest |
0.1.9 |
Best practices made easy for analysis of correlated motions from molecular dynamics simulations. |
2024-10-14 23:06:26 |
| alchemlyb |
2.4.1 |
the simple alchemistry library |
2024-09-19 18:16:42 |
| mddatasetbuilder |
1.3.10 |
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically. |
2024-08-05 19:41:07 |