MolCrafts / molpyLinks
A fast, clean, and composable toolkit for molecular modeling
☆39Updated last month
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
- An elementary MD simulation program written in python☆24Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 3 months ago
- ☆25Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆41Updated 5 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- LASP python library including scripts and auto-NNtrain workflow☆20Updated 2 years ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- add the influence of external field to REANN model☆25Updated last year
- ☆52Updated 3 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- A simple Lennard-Jones molecular dynamics software☆29Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated this week
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- code for ZStruct-2☆14Updated last year
- ☆31Updated 2 years ago
- Repository to host supporting information and code samples for Accelerated DFT☆36Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Generating Deep Potential with Python☆72Updated this week