t-young31 / gap-trainLinks
Gaussian Approximation Potential Training
☆17Updated 3 years ago
Alternatives and similar repositories for gap-train
Users that are interested in gap-train are comparing it to the libraries listed below
Sorting:
- Tools for machine learnt interatomic potentials☆33Updated last week
- Tracking citations of atomistic simulation engines☆23Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆17Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆16Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 5 months ago
- ☆18Updated 6 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 10 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- NN PES for reactions.☆11Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated this week
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- A Computational Chemistry DataBase☆41Updated 4 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Sparse Gaussian Process Potentials☆26Updated 3 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- Tight Binding Machine Learning Toolkit☆39Updated 2 weeks ago
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- python workflow toolkit☆40Updated this week