MolCrafts / molpyLinks
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
☆39Updated last week
Alternatives and similar repositories for molpy
Users that are interested in molpy are comparing it to the libraries listed below
Sorting:
- DeePMD-kit plugin for various graph neural network models☆52Updated this week
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- ☆25Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆72Updated last year
- A simple Lennard-Jones molecular dynamics software☆28Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- Molecular simulation toolkit☆18Updated 3 months ago
- code for ZStruct-2☆14Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Generating Deep Potential with Python☆70Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Updated 2 years ago
- ☆28Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- A 22.9 million carbon atom dataset☆14Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- add the influence of external field to REANN model☆25Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week