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) | 5.500 | 18.143 | 22.295 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.438 | 17.704 | 22.133 | 90.00 | 90.00 | 90.00 | -1567.740 eV | 0.71% | Download CIF |
| MACE-OFF | P212121 (19) | 5.368 | 17.958 | 22.101 | 90.00 | 90.00 | 90.00 | -172586.995 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 5.501 | 18.149 | 22.301 | 90.00 | 90.00 | 90.00 | -1562.156 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.461 | 17.720 | 22.106 | 90.00 | 90.00 | 90.00 | -1567.752 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.369 | 17.968 | 21.992 | 90.00 | 90.00 | 90.00 | -172586.979 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.546 | 18.090 | 22.050 | 90.00 | 90.00 | 90.00 | -1562.109 eV | 0.37% | 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.