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) | 5.348 | 9.841 | 14.020 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.462 | 10.072 | 14.257 | 90.00 | 90.00 | 90.00 | -510.155 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 5.240 | 10.183 | 13.543 | 90.00 | 90.00 | 90.00 | -84964.266 kJ/mol | 1.48% | Download CIF |
| UMA | P212121 (19) | 5.508 | 10.114 | 14.210 | 90.00 | 90.00 | 90.00 | -509.393 eV | 1.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.552 | 10.158 | 13.972 | 90.00 | 90.00 | 90.00 | -510.145 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.232 | 10.330 | 13.273 | 90.00 | 90.00 | 90.00 | -84964.276 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.548 | 10.214 | 13.878 | 90.00 | 90.00 | 90.00 | -509.391 eV | 1.42% | 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.