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) | 6.442 | 11.962 | 21.577 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.685 | 11.932 | 19.761 | 90.00 | 90.00 | 90.00 | -1111.308 eV | 2.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.443 | 11.843 | 20.444 | 90.00 | 90.00 | 90.00 | -116696.021 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 6.445 | 11.970 | 21.583 | 90.00 | 90.00 | 90.00 | -1107.595 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.625 | 11.828 | 19.936 | 90.00 | 90.00 | 90.00 | -1111.348 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.113 | 12.127 | 21.395 | 90.00 | 90.00 | 90.00 | -116695.807 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.232 | 12.248 | 21.915 | 90.00 | 90.00 | 90.00 | -1107.537 eV | 1.20% | 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.