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) | 7.312 | 9.113 | 19.090 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.125 | 8.874 | 18.773 | 90.00 | 90.00 | 90.00 | -864.435 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 7.274 | 8.941 | 18.634 | 90.00 | 90.00 | 90.00 | -91484.251 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 7.310 | 9.128 | 19.112 | 90.00 | 90.00 | 90.00 | -859.756 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.117 | 8.920 | 18.665 | 90.00 | 90.00 | 90.00 | -864.457 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.246 | 8.992 | 18.580 | 90.00 | 90.00 | 90.00 | -91484.231 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.270 | 9.229 | 19.037 | 90.00 | 90.00 | 90.00 | -859.731 eV | 0.36% | 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.