Johannes P. Dürholt's repositories
AutoLC-BO
Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization
awesome-pydantic
A curated list of awesome things related to Pydantic! 🌪️
botorch
Bayesian optimization in PyTorch
chemfiles
Modern library for chemistry file reading and writing
chemiscope
An interactive structure/property explorer for materials and molecules
citable-data
Data, in citable form, produced by the Coudert research group
lammps
Public development project of the LAMMPS MD software package
lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
mopti
Tools for experimental design and multi-objective optimization.
n2p2
NeuralNetworkPotentialPackage
OpenSourceMolecularModeling.github.io
Catalog of Open Source Molecular Modeling Projects
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
summit
Tools for optimising chemical reactions
supporting_data
Data, in citable form, produced by the Computational Materials Chemistry group.
tools
Tools and scripts I wrote and regularly use