stenczelt
Research Collaborator in Machine Learning modelling of materials @ University of Cambridge
Cambridge, UK
Pinned Repositories
CASTEP-ML-data
Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"
CASTEP-ML-demo2023
GAP
nanoreactor
Nanoreactor analysis codes (not yet released)
pkp-lego
documentation for PKP lego course
stenczelt's Repositories
stenczelt/CASTEP-ML-data
Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"
stenczelt/GAP
stenczelt/CASTEP-ML-demo2023
stenczelt/nanoreactor
Nanoreactor analysis codes (not yet released)
stenczelt/pkp-lego
documentation for PKP lego course
stenczelt/abcd
stenczelt/ace
Fork of P-ACE
stenczelt/actions-test
Testing GH Actions on a public repo
stenczelt/ard_gsm
Automated reaction discovery and dataset generation with the growing string method
stenczelt/atomistica
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
stenczelt/descriptors-inversion
stenczelt/EnergyLeveller
A python script to plot an energy level diagram from an input file.
stenczelt/extxyz
Extended XYZ specification and parsers
stenczelt/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
stenczelt/grad-descent-visualizer
A small packaged used to visualize gradient descent of test functions.
stenczelt/HAL
stenczelt/HPC-build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
stenczelt/lammps
Public development project of the LAMMPS MD software package
stenczelt/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
stenczelt/molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
stenczelt/nebterpolator
Interpolator for generating smooth paths from an ab-intio MD trajectory for NEB calculations.
stenczelt/optimade-python-tools
Tools for implementing and consuming OPTIMADE APIs in Python
stenczelt/optLE
Langevin equation optimization via Likelihood maximization
stenczelt/PolyChordLite
Public version of PolyChord: See polychord.co.uk for PolyChordPro
stenczelt/pyGSM
Thermal and photochemical reaction path optimization and discovery
stenczelt/pyHAL
stenczelt/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/stenczelt.github.io
stenczelt/surfaceZStruct
stenczelt/ZStruct
code for ZStruct-2