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) | 9.800 | 5.195 | 9.460 | 90.00 | 102.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.609 | 5.435 | 10.113 | 90.00 | 102.39 | 90.00 | -286.572 eV | 3.95% | Download CIF |
| MACE-OFF | P21/c (14) | 9.470 | 5.092 | 9.559 | 90.00 | 105.12 | 90.00 | -54552.780 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 9.890 | 5.276 | 9.598 | 90.00 | 102.30 | 90.00 | -286.011 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.344 | 5.445 | 10.516 | 90.00 | 102.23 | 90.00 | -286.584 eV | 5.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.284 | 5.108 | 9.731 | 90.00 | 105.33 | 90.00 | -54552.781 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.271 | 5.488 | 9.765 | 90.00 | 101.98 | 90.00 | -285.897 eV | 2.42% | 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.