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) | 6.076 | 9.767 | 11.253 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.923 | 9.462 | 10.622 | 90.00 | 90.00 | 90.00 | -409.202 eV | 1.87% | Download CIF |
| MACE-OFF | P212121 (19) | 6.091 | 9.215 | 10.939 | 90.00 | 90.00 | 90.00 | -73913.213 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 6.080 | 9.761 | 11.262 | 90.00 | 90.00 | 90.00 | -406.809 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.734 | 10.202 | 10.657 | 90.00 | 90.00 | 90.00 | -409.245 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.981 | 9.359 | 10.736 | 90.00 | 90.00 | 90.00 | -73913.171 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.981 | 9.633 | 11.203 | 90.00 | 90.00 | 90.00 | -406.745 eV | 0.56% | 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.