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 | P21 (4) | 9.193 | 6.304 | 14.495 | 90.00 | 90.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.174 | 6.285 | 14.209 | 90.00 | 91.58 | 90.00 | -561.500 eV | 0.48% | Download CIF |
| MACE-OFF | P21 (4) | 8.963 | 6.234 | 14.255 | 90.00 | 90.79 | 90.00 | -62369.012 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 9.200 | 6.309 | 14.507 | 90.00 | 90.85 | 90.00 | -560.292 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.152 | 6.394 | 14.008 | 90.00 | 90.76 | 90.00 | -561.489 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.867 | 6.312 | 14.217 | 90.00 | 90.01 | 90.00 | -62369.003 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 9.210 | 6.346 | 14.456 | 90.00 | 90.08 | 90.00 | -560.292 eV | 0.26% | 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.