Data for the manuscript "Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo"
Abstract
Data simulated with the deepQMC package, used to generate the figures from the manuscript "Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo". The data is organized in five experiments:├── experiment_1_ethylene/ ethene (C2H4) torsion + pyramidalization ├── experiment_2_carbon_dimer/ carbon dimer (C2) potential energy curves├── experiment_3_methylenimmonium/ methylenimmonium cation (CH2NH2+) C–N stretch / torsion ├── experiment_4_rubredoxin/ rubredoxin model Fe(SH)4^2- twist angle└── experiment_5_ethylene_ablation/ parameter-sharing ablation on ethylene (SI)
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