QMCTorch
QM
Use and design neural network ansatz wave function for real-space quantum Monte Carlo simulations of molecular systems.
Updated 19 months ago
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QMCBlip
QMCBlip allows to couple Quantum Monte Carlo Simulations with Machine Learning Force Fields to accelerate Molecular Dynamics simulations
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contributors
Description
- user friendly
- interface to ML Force FLARE, FLARE++, sGDML
- interface to QMC packages such as CHAMP and QMCTorch
Driving molecular dynamic simulation with quantum monte carlo calculations of the atomic forces is computationally expensive. QMCBlip allows to train machine learning force fields on the fly to reduce the computational requirements of such calculations. QMCBlip was developed during the internship of Emiel Slootman in collaboration with Claudia Filippi from University of Twente.
Participating organisations
Contributors
Contact person
ES
Emiel Slootman
University of Twente
CF
Claudia Filippi
University of Twente
Netherlands eScience Center
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