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) | 4.785 | 7.997 | 11.240 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.902 | 7.989 | 10.132 | 90.00 | 90.00 | 90.00 | -266.502 eV | 2.07% | Download CIF |
| MACE-OFF | P212121 (19) | 4.358 | 8.169 | 11.597 | 90.00 | 90.00 | 90.00 | -45056.222 kJ/mol | 2.37% | Download CIF |
| UMA Best | P212121 (19) | 4.781 | 8.038 | 11.164 | 90.00 | 90.00 | 90.00 | -265.135 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.918 | 7.981 | 10.057 | 90.00 | 90.00 | 90.00 | -266.503 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.119 | 7.984 | 12.487 | 90.00 | 90.00 | 90.00 | -45056.200 kJ/mol | 4.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.541 | 8.260 | 12.167 | 90.00 | 90.00 | 90.00 | -264.978 eV | 2.77% | 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.