mkrompiec

Scientific Project Manager at Quantinuum (former Cambridge Quantum Computing).

Pinned Repositories

openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python247 37 36777
mordred
a molecular descriptor calculator
Language:Python1 0 00
pyscf
Python module for quantum chemistry
Language:Python0 0 00
nglview
Jupyter widget to interactively view molecular structures and trajectories
Language:Jupyter Notebook816 22 493133
openfe
The Open Free Energy toolkit
Language:Python135 8 42418
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++1.5k 81 2.8k521
pyscf
Python module for quantum chemistry
Language:Python1.2k 79 1.5k567
shci
Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
Language:C++24 10 712
QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Language:Python94 9 5930
Dice
Language:C++43 19 1418