lab-cosmo / SA-GPRLinks
☆21Updated 6 years ago
Alternatives and similar repositories for SA-GPR
Users that are interested in SA-GPR are comparing it to the libraries listed below
Sorting:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- python workflow toolkit☆45Updated this week
- ☆44Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆54Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- ☆39Updated 6 years ago
- ☆12Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated last month
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- ☆17Updated 4 years ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- ☆21Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- Sparse Gaussian Process Potentials☆28Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 6 months ago
- ☆19Updated 7 years ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- ☆33Updated last year
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago