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) | 18.877 | 6.609 | 14.554 | 90.00 | 96.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.587 | 6.447 | 14.127 | 90.00 | 100.14 | 90.00 | -1263.462 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 18.489 | 6.366 | 14.387 | 90.00 | 96.90 | 90.00 | -143236.390 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 18.845 | 6.602 | 14.530 | 90.00 | 96.04 | 90.00 | -1257.253 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.546 | 6.365 | 14.297 | 90.00 | 100.10 | 90.00 | -1263.444 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.240 | 6.275 | 14.804 | 90.00 | 97.25 | 90.00 | -143236.335 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.358 | 6.411 | 15.076 | 90.00 | 97.55 | 90.00 | -1257.072 eV | 1.70% | 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.