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abcd

ace

Fork of P-ACE

actions-test

Testing GH Actions on a public repo

ard_gsm

Automated reaction discovery and dataset generation with the growing string method

atomistica

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

castep-ml-data

Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"

castep-ml-demo2023

dash-bio

Open-source bioinformatics components for Dash

descriptors-inversion

energyleveller

A python script to plot an energy level diagram from an input file.

extxyz

Extended XYZ specification and parsers

fort_depend.py

A python script to generate dependencies for Fortran projects

gap

geometric

Geometry optimization code that includes the TRIC coordinate system

grad-descent-visualizer

A small packaged used to visualize gradient descent of test functions.

hal

hpc-build-instructions

Contains build scripts and instructions for software on a variety of UK HPC resources

lammps

Public development project of the LAMMPS MD software package

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

molgym

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

nanoreactor

Nanoreactor analysis codes (not yet released)

nebterpolator

Interpolator for generating smooth paths from an ab-intio MD trajectory for NEB calculations.

optimade-python-tools

Tools for implementing and consuming OPTIMADE APIs in Python

optle

Langevin equation optimization via Likelihood maximization

pkp-lego

documentation for PKP lego course

polychordlite

Public version of PolyChord: See polychord.co.uk for PolyChordPro

pygsm

Thermal and photochemical reaction path optimization and discovery

pyhal

pyneb

A wrapper for ASE's nudged elastic band method (NEB), including I/O parsers for CASTEP, generating all images in successive bands from two initial pairs of .cell and .param files. Ideal for large configurations where running independant single point calculations is desired.

stenczelt.github.io