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) | 10.486 | 13.090 | 16.142 | 90.00 | 90.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.187 | 13.749 | 15.631 | 90.00 | 90.00 | 90.00 | -1507.782 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 10.243 | 12.529 | 16.052 | 90.00 | 90.03 | 90.00 | -189481.651 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 10.489 | 13.088 | 16.163 | 90.00 | 90.12 | 90.00 | -1502.281 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.142 | 13.732 | 15.730 | 90.00 | 90.00 | 90.00 | -1507.511 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.363 | 12.664 | 15.786 | 90.00 | 90.00 | 90.00 | -189481.152 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.506 | 13.347 | 16.015 | 90.00 | 90.00 | 90.00 | -1501.717 eV | 0.50% | 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.