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 | P21/c (14) | 9.730 | 13.828 | 14.191 | 90.00 | 116.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.624 | 13.689 | 14.231 | 90.00 | 117.10 | 90.00 | -1151.528 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 9.643 | 13.781 | 13.523 | 90.00 | 117.07 | 90.00 | -114511.685 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 9.684 | 13.880 | 13.979 | 90.00 | 116.28 | 90.00 | -1146.349 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.317 | 13.841 | 13.921 | 90.00 | 115.21 | 90.00 | -1151.493 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.552 | 13.774 | 13.507 | 90.00 | 117.91 | 90.00 | -114511.857 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.649 | 13.917 | 13.838 | 90.00 | 116.76 | 90.00 | -1146.386 eV | 0.70% | 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.