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 | C2/c (15) | 8.597 | 9.480 | 14.227 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 8.597 | 9.480 | 14.227 | 90.00 | 96.26 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 8.385 | 9.203 | 13.989 | 90.00 | 95.76 | 90.00 | -106431.243 kJ/mol | 1.22% | Download CIF |
| UMA | C2/c (15) | 8.609 | 9.421 | 14.223 | 90.00 | 96.38 | 90.00 | -822.439 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.597 | 9.480 | 14.227 | 90.00 | 96.26 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.309 | 9.280 | 13.958 | 90.00 | 93.91 | 90.00 | -106431.232 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.662 | 9.377 | 14.091 | 90.00 | 96.65 | 90.00 | -822.408 eV | 0.50% | 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.