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) | 9.610 | 12.375 | 27.070 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.598 | 12.174 | 26.889 | 90.00 | 90.00 | 90.00 | -2261.951 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 9.419 | 12.106 | 26.610 | 90.00 | 90.00 | 90.00 | -228030.088 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 9.612 | 12.377 | 27.075 | 90.00 | 90.00 | 90.00 | -2246.734 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.762 | 12.011 | 26.471 | 90.00 | 90.00 | 90.00 | -2262.312 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.450 | 12.064 | 26.731 | 90.00 | 90.00 | 90.00 | -228030.036 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.667 | 12.322 | 27.241 | 90.00 | 90.00 | 90.00 | -2246.544 eV | 0.28% | 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.