Modelling Chemical Processes in Explicit Solvents with Machine Learning Potentials
收藏DataCite Commons2024-06-06 更新2024-07-13 收录
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https://ora.ox.ac.uk/objects/uuid:68b9b398-e839-4683-a0b4-9e026b2408a2
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资源简介：
Deposited data are essential for interpreting, verifying, and extending the research presented in the manuscript, ensuring transparency for readers. The following datasets are included:
1. Training data labelled with reference energies and forces derived from electronic structure calculations. These files are named in the format *target_system*_*reference_DFT_functional*_*comments*.xyz, where comments refer to selectors or the implicit model used.
2. Partial Nudged Elastic Band (NEB) images utilised to generate the free energy profile, named pneb_images_*target_system*.xyz.
3. Initial and final frames of uphill and downhill trajectories, named init/final_configs_downhill/uphill_traj_*target_system*.xyz.
For access to complete trajectory frames, please contact the corresponding author.
提供机构：
University of Oxford
创建时间：
2024-06-06
