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 | P212121 (19) | 9.033 | 10.755 | 20.527 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.723 | 10.339 | 18.636 | 90.00 | 90.00 | 90.00 | -1227.726 eV | 2.75% | Download CIF |
| MACE-OFF | P212121 (19) | 8.852 | 10.399 | 19.970 | 90.00 | 90.00 | 90.00 | -163465.180 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 9.031 | 10.715 | 20.456 | 90.00 | 90.00 | 90.00 | -1223.104 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.688 | 10.315 | 18.926 | 90.00 | 90.00 | 90.00 | -1227.615 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.760 | 10.368 | 20.368 | 90.00 | 90.00 | 90.00 | -163464.823 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.873 | 10.519 | 20.542 | 90.00 | 90.00 | 90.00 | -1222.919 eV | 0.67% | 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.