nlesc-nano / auto-FOXLinks
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
☆11Updated last year
Alternatives and similar repositories for auto-FOX
Users that are interested in auto-FOX are comparing it to the libraries listed below
Sorting:
- code for ZStruct-2☆14Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆14Updated 2 years ago
- ☆58Updated 2 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- ☆41Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- ☆20Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- ☆48Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆36Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆68Updated last month
- Automated discovery of reaction Mechanisms and Kinetics☆22Updated last month
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 9 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago