HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 17.449 | 10.509 | 23.132 | 90.00 | 111.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.727 | 10.263 | 23.480 | 90.00 | 111.10 | 90.00 | -2835.226 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 16.918 | 10.396 | 23.094 | 90.00 | 111.09 | 90.00 | -272150.912 kJ/mol | 0.72% | Download CIF |
| UMA Best | C2/c (15) | 17.455 | 10.512 | 23.139 | 90.00 | 111.15 | 90.00 | -2822.941 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.786 | 10.435 | 22.781 | 90.00 | 110.24 | 90.00 | -2834.684 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.889 | 10.420 | 22.704 | 90.00 | 110.08 | 90.00 | -272150.693 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.569 | 10.552 | 22.776 | 90.00 | 110.21 | 90.00 | -2822.388 eV | 0.52% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.