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) | 8.383 | 10.805 | 17.403 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.190 | 10.473 | 17.090 | 90.00 | 90.00 | 90.00 | -1061.180 eV | 1.20% | Download CIF |
| MACE-OFF | P212121 (19) | 8.163 | 10.604 | 16.994 | 90.00 | 90.00 | 90.00 | -106650.108 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 8.385 | 10.808 | 17.410 | 90.00 | 90.00 | 90.00 | -1056.916 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.116 | 10.452 | 17.283 | 90.00 | 90.00 | 90.00 | -1061.148 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.076 | 10.448 | 17.324 | 90.00 | 90.00 | 90.00 | -106650.076 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.254 | 10.634 | 17.592 | 90.00 | 90.00 | 90.00 | -1056.856 eV | 0.70% | 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.