matlantis-pfcc / matlantis-contrib
☆36Updated this week
Alternatives and similar repositories for matlantis-contrib:
Users that are interested in matlantis-contrib are comparing it to the libraries listed below
- Atomistic simulation hands on tutorial on Matlantis☆42Updated 3 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆26Updated 6 months ago
- MACE_Osaka24 models☆14Updated 2 months ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated 11 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated 2 weeks ago
- ab-Initio Configuration Sampling tool kit (abICS)☆17Updated 2 months ago
- Generative deep learning model for inorganic materials☆18Updated last year
- Sparse Gaussian Process Potentials☆27Updated 7 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆16Updated last year
- Framework for Molecular Aggregate Excitation☆22Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆72Updated 3 months ago
- Graph neural network potential with charge transfer☆34Updated 2 years ago
- ☆21Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- CrySPY is a crystal structure prediction tool written in Python.☆123Updated 9 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 9 months ago
- Original implementation of CSPML☆23Updated 2 months ago
- XenonPy is a Python Software for Materials Informatics☆139Updated 7 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- A collection of tools and databases for atomistic machine learning☆47Updated 3 years ago
- ☆36Updated 5 years ago
- high dimensional neural network potential☆21Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆20Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆70Updated last week
- A... M... L...☆47Updated 3 years ago
- Library first implementation of the D3 dispersion correction☆60Updated 2 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week