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 | Pbca (61) | 10.174 | 10.513 | 16.590 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.905 | 10.433 | 16.076 | 90.00 | 90.00 | 90.00 | -1183.558 eV | 1.08% | Download CIF |
| MACE-OFF | Pbca (61) | 9.624 | 10.251 | 15.856 | 90.00 | 90.00 | 90.00 | -96647.940 kJ/mol | 2.05% | Download CIF |
| UMA Best | Pbca (61) | 10.142 | 10.500 | 16.537 | 90.00 | 90.00 | 90.00 | -1178.697 eV | 0.13% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.845 | 10.463 | 16.250 | 90.00 | 90.00 | 90.00 | -1183.452 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.710 | 10.309 | 16.131 | 90.00 | 90.00 | 90.00 | -96647.794 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.880 | 10.382 | 16.352 | 90.00 | 90.00 | 90.00 | -1178.800 eV | 0.93% | 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.