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) | 11.217 | 10.503 | 14.328 | 90.00 | 101.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.106 | 10.240 | 13.942 | 90.00 | 101.24 | 90.00 | -1157.643 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.851 | 10.319 | 13.804 | 90.00 | 99.73 | 90.00 | -120860.558 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 11.219 | 10.500 | 14.326 | 90.00 | 101.89 | 90.00 | -1155.173 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.009 | 10.303 | 14.026 | 90.00 | 100.50 | 90.00 | -1157.283 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.948 | 10.290 | 13.905 | 90.00 | 99.84 | 90.00 | -120860.478 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.192 | 10.428 | 14.353 | 90.00 | 101.74 | 90.00 | -1155.115 eV | 0.20% | 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.