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) | 6.340 | 13.207 | 19.759 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.143 | 12.823 | 19.662 | 90.00 | 90.00 | 90.00 | -1110.321 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.220 | 12.952 | 19.485 | 90.00 | 90.00 | 90.00 | -130504.225 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 6.343 | 13.210 | 19.769 | 90.00 | 90.00 | 90.00 | -1105.139 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.083 | 12.849 | 19.676 | 90.00 | 90.00 | 90.00 | -1110.304 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.144 | 12.760 | 19.671 | 90.00 | 90.00 | 90.00 | -130503.880 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.278 | 13.266 | 19.846 | 90.00 | 90.00 | 90.00 | -1104.481 eV | 0.31% | 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.