63 citations · 297 across the 17 of their papers we have counts for
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physics.chem-ph2024★ 19 cited
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
Emiel Slootman, Igor Poltavsky, Ravindra Shinde +4
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces f…
physics.chem-ph2023★ 29 cited
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…