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) | 7.908 | 8.099 | 26.544 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.474 | 8.238 | 26.235 | 90.00 | 90.00 | 90.00 | -1192.539 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 7.760 | 8.011 | 26.532 | 90.00 | 90.00 | 90.00 | -127292.813 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 7.911 | 8.101 | 26.557 | 90.00 | 90.00 | 90.00 | -1187.370 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.472 | 8.233 | 26.244 | 90.00 | 90.00 | 90.00 | -1192.533 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.694 | 7.981 | 26.580 | 90.00 | 90.00 | 90.00 | -127292.871 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.863 | 8.116 | 26.683 | 90.00 | 90.00 | 90.00 | -1187.251 eV | 0.22% | 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.