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Johannes P. Dürholt's Projects

autolc-bo icon autolc-bo

Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

chemfiles icon chemfiles

Modern library for chemistry file reading and writing

chemiscope icon chemiscope

An interactive structure/property explorer for materials and molecules

citable-data icon citable-data

Data, in citable form, produced by the Coudert research group

lammps icon lammps

Public development project of the LAMMPS MD software package

lammps_interface icon lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

mopti icon mopti

Tools for experimental design and multi-objective optimization.

n2p2 icon n2p2

NeuralNetworkPotentialPackage

pyshark icon pyshark

Python interface to the CMA-ES and MOCMA-ES of the SHARK ML library

schnetpack icon schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

summit icon summit

Tools for optimising chemical reactions

supporting_data icon supporting_data

Data, in citable form, produced by the Computational Materials Chemistry group.

tools icon tools

Tools and scripts I wrote and regularly use

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