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:
- Tracking citations of atomistic simulation engines☆25Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- NN PES for reactions.☆11Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- ☆17Updated 4 years ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 8 months ago
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- ☆30Updated 5 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- ☆17Updated 7 months 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
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- python workflow toolkit☆43Updated last month
- ☆12Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year