Dataset for Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions by Aqsa Shaikh

Aqsa Shaikh; Lubos Mitas; Panchapakesan Ganesh; Jaron T. Krogel

Monte Carlo QMC simulation machine-learning neural-network bondenergies molecules transition metals semiconductors Monte Carlo QMC simulation machine-learning neural-network bondenergies molecules transition metals semiconductors

Year

2026

Source Name

6daca741-2ff7-487d-b18a-e59628d43ec2

DOI

10.18126/y8py-tt96 View on Datacite

Get the Data

This dataset contains the inputs, outputs, and post-processing scripts used in the paper "Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions." It also includes the build recipe used for the DeepQMC calculations.