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/c (14) | 11.551 | 19.154 | 15.327 | 90.00 | 125.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.462 | 18.699 | 15.211 | 90.00 | 124.68 | 90.00 | -1875.530 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 11.307 | 18.999 | 15.079 | 90.00 | 124.86 | 90.00 | -209546.164 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 11.553 | 19.158 | 15.330 | 90.00 | 125.17 | 90.00 | -1870.066 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.363 | 18.348 | 15.637 | 90.00 | 124.59 | 90.00 | -1875.489 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.228 | 18.739 | 15.464 | 90.00 | 124.90 | 90.00 | -209545.957 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.451 | 18.798 | 15.747 | 90.00 | 125.31 | 90.00 | -1869.834 eV | 0.92% | 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.