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) | 9.414 | 9.528 | 18.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.803 | 9.515 | 17.854 | 90.00 | 90.00 | 90.00 | -1096.548 eV | 1.77% | Download CIF |
| MACE-OFF | P212121 (19) | 9.205 | 9.384 | 18.332 | 90.00 | 90.00 | 90.00 | -118865.113 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 9.416 | 9.531 | 18.600 | 90.00 | 90.00 | 90.00 | -1090.345 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.767 | 9.480 | 18.052 | 90.00 | 90.00 | 90.00 | -1096.559 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.103 | 9.378 | 18.537 | 90.00 | 90.00 | 90.00 | -118865.103 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.290 | 9.460 | 18.781 | 90.00 | 90.00 | 90.00 | -1090.248 eV | 0.51% | 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.