scikit-learn-contrib / scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
☆80Updated 3 weeks ago
Alternatives and similar repositories for scikit-matter:
Users that are interested in scikit-matter are comparing it to the libraries listed below
- Code for automated fitting of machine learned interatomic potentials.☆71Updated last week
- A Python library and command line interface for automated free energy calculations☆76Updated 3 months ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 3 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆51Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- ☆24Updated 11 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆91Updated 5 months ago
- ☆61Updated last week
- MACE-MP models☆81Updated this week
- MLP training for molecular systems☆46Updated this week
- train and use graph-based ML models of potential energy surfaces☆78Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆73Updated last month
- A... M... L...☆48Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆77Updated last month
- Generating Deep Potential with Python☆65Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆77Updated 4 months ago
- A python library for calculating materials properties from the PES☆73Updated this week
- The Element Movers Distance for chemical composition similarity☆33Updated this week