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
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Updated last year
- quantum chemistry common driver and databases☆17Updated 2 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆14Updated 3 weeks ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- The source of the votca-csg and xtp packages☆53Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- ☆61Updated 3 months ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆44Updated this week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆51Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- ☆14Updated last year
- Fast continuum solvation based on domain decomposition☆25Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆76Updated 2 weeks ago
- code for ZStruct-2☆14Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago