dilkins / TENSOAPLinks
Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
☆21Updated 11 months ago
Alternatives and similar repositories for TENSOAP
Users that are interested in TENSOAP are comparing it to the libraries listed below
Sorting:
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- 2017-09-26 Linux source.☆20Updated 4 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- Tight Binding Machine Learning Toolkit☆45Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- ☆73Updated 2 years ago
- ☆19Updated 7 years ago
- ☆40Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 3 weeks ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago