t-young31 / gap-train
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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A fully featured ASE calculator for xTB☆16Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Tracking citations of atomistic simulation engines☆19Updated this week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- NN PES for reactions.☆10Updated 2 years ago
- A package for density functional approximation using machine learning.☆24Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated last month
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 10 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated last week
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆9Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- ☆26Updated last month
- ☆10Updated 4 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- This is the repository corresponding to the TS-tools project.☆21Updated 3 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆24Updated 5 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Training and evaluating machine learning models for atomistic systems.☆23Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago