sirmarcel / cmlkit
tools for machine learning in condensed matter physics and quantum chemistry
☆34Updated 2 years ago
Related projects: ⓘ
- ☆20Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 2 years ago
- python workflow toolkit☆31Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 2 weeks ago
- ☆39Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆43Updated 5 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- Sparse Gaussian Process Potentials☆27Updated 2 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆54Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆48Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- ☆13Updated 6 months ago
- Tools to interface ChIMES with various external codes.☆20Updated last month
- MACE-MP models☆36Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- Python package to analyse the structural dynamics of perovskites☆28Updated last month
- Tracking citations of atomistic simulation engines☆19Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆54Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆9Updated 6 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆31Updated 2 months ago
- Computing representations for atomistic machine learning☆44Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆56Updated 2 months ago
- ☆12Updated 5 months ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago