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) | 8.950 | 16.240 | 6.560 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.748 | 15.938 | 6.290 | 90.00 | 96.35 | 90.00 | -620.355 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.789 | 16.000 | 6.218 | 90.00 | 95.90 | 90.00 | -102863.624 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.986 | 16.263 | 6.555 | 90.00 | 96.20 | 90.00 | -617.067 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.965 | 15.785 | 6.151 | 90.00 | 95.74 | 90.00 | -620.237 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.110 | 16.289 | 6.579 | 90.00 | 110.58 | 90.00 | -102863.378 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.123 | 15.895 | 6.985 | 90.00 | 97.28 | 90.00 | -616.816 eV | 1.86% | 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.