scikit-learn-contrib / scikit-matterLinks
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
☆82Updated last week
Alternatives and similar repositories for scikit-matter
Users that are interested in scikit-matter are comparing it to the libraries listed below
Sorting:
- A Python library and command line interface for automated free energy calculations☆79Updated 3 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆77Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆82Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆90Updated this week
- MLP training for molecular systems☆47Updated last week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 6 months ago
- ☆68Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆91Updated last week
- ☆77Updated 3 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆84Updated this week
- Generating Deep Potential with Python☆67Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆54Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- A python library for calculating materials properties from the PES☆88Updated this week
- A... M... L...☆48Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- The Element Movers Distance for chemical composition similarity☆34Updated 2 months ago
- ☆25Updated last week