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) | 9.325 | 5.450 | 9.040 | 90.00 | 101.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.338 | 5.627 | 9.080 | 90.00 | 100.43 | 90.00 | -308.734 eV | 0.73% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.375 | 5.447 | 9.072 | 90.00 | 101.44 | 90.00 | -56859.842 kJ/mol | 0.16% | Download CIF |
| UMA | P21/c (14) | 9.240 | 5.594 | 9.179 | 90.00 | 100.76 | 90.00 | -307.319 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.128 | 6.023 | 8.602 | 90.00 | 97.33 | 90.00 | -308.747 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.024 | 6.066 | 8.238 | 90.00 | 92.82 | 90.00 | -56859.858 kJ/mol | 4.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.007 | 5.997 | 8.645 | 90.00 | 94.53 | 90.00 | -307.340 eV | 3.61% | 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.