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) | 7.017 | 13.263 | 14.857 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.251 | 13.105 | 14.290 | 90.00 | 98.16 | 90.00 | -909.002 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 6.944 | 13.093 | 14.667 | 90.00 | 97.41 | 90.00 | -115505.677 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 7.018 | 13.273 | 14.865 | 90.00 | 97.91 | 90.00 | -906.159 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.028 | 13.103 | 11.373 | 90.00 | 96.20 | 90.00 | -909.315 eV | 9.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.464 | 13.045 | 12.084 | 90.00 | 98.50 | 90.00 | -115505.567 kJ/mol | 6.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.392 | 13.111 | 12.554 | 90.00 | 95.26 | 90.00 | -906.015 eV | 6.29% | 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.