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:
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- The source of the votca-csg and xtp packages☆56Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆32Updated 3 months ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- ☆62Updated 3 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- Implementation of a machine learned density functional☆35Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 4 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated this week
- 2017-09-26 Linux source.☆18Updated 3 years ago
- Count rings in a undirected graph.☆18Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 5 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week