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) | 8.585 | 8.620 | 26.094 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.390 | 8.704 | 25.949 | 90.00 | 90.00 | 90.00 | -1261.190 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 8.294 | 8.522 | 25.875 | 90.00 | 90.00 | 90.00 | -157643.163 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 8.588 | 8.623 | 26.104 | 90.00 | 90.00 | 90.00 | -1257.049 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.226 | 8.686 | 26.410 | 90.00 | 90.00 | 90.00 | -1261.052 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.106 | 8.606 | 26.280 | 90.00 | 90.00 | 90.00 | -157643.023 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.282 | 8.761 | 26.771 | 90.00 | 90.00 | 90.00 | -1256.895 eV | 1.29% | 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.