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:
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Tracking citations of atomistic simulation engines☆26Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated this week
- ☆17Updated 4 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 9 months ago
- ☆18Updated 7 years ago
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- ☆39Updated 6 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆23Updated 11 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆46Updated last month
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- ☆30Updated 5 years ago
- python workflow toolkit☆44Updated 2 weeks ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A software for automating materials science computations☆33Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago