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) | 7.043 | 11.243 | 26.313 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.046 | 10.957 | 24.841 | 90.00 | 90.00 | 90.00 | -1377.499 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 6.892 | 11.150 | 25.362 | 90.00 | 90.00 | 90.00 | -156292.324 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 7.044 | 11.246 | 26.315 | 90.00 | 90.00 | 90.00 | -1370.393 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.203 | 10.608 | 25.346 | 90.00 | 90.00 | 90.00 | -1377.264 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.036 | 10.622 | 25.994 | 90.00 | 90.00 | 90.00 | -156292.154 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.126 | 10.769 | 26.407 | 90.00 | 90.00 | 90.00 | -1370.113 eV | 0.96% | 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.