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 | Pna21 (33) | 12.953 | 5.896 | 20.914 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.076 | 5.911 | 20.816 | 90.00 | 90.00 | 90.00 | -1021.981 eV | 1.25% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.998 | 5.002 | 21.483 | 90.00 | 90.00 | 90.00 | -108878.983 kJ/mol | 4.21% | Download CIF |
| UMA Best | Pna21 (33) | 12.891 | 5.859 | 20.813 | 90.00 | 90.00 | 90.00 | -1018.084 eV | 0.26% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.298 | 5.936 | 20.532 | 90.00 | 90.00 | 90.00 | -1021.872 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.711 | 5.749 | 20.487 | 90.00 | 90.00 | 90.00 | -109966.408 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.899 | 5.843 | 20.775 | 90.00 | 90.00 | 90.00 | -1017.832 eV | 0.33% | 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.