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davkovacs's Projects

ace.jl icon ace.jl

Approximation of Symmetric Functions with Polynomials and Spherical Harmonics

botnet-datasets icon botnet-datasets

This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.

integrated_gradients_regression icon integrated_gradients_regression

This is a repository containing the code to reproduce the results of the second written asgnment for the MPhil in Scientific Computing.

julip.jl icon julip.jl

Julia Library for Interatomic Potentials

kinetics icon kinetics

Part II Chemistry Programming Exercise 3

mace icon mace

MACE implementation in PyTorch

mtexplainer icon mtexplainer

This is an updated version of the MolecularTransformer of Schwaller et. al.

nnpops icon nnpops

High-performance operations for neural network potentials

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

staged-recipes icon staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

wang-landau icon wang-landau

quick implementation of the Wang-Landau sampling method to illustrate it's principles

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