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) | 6.015 | 10.490 | 10.170 | 90.00 | 94.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.951 | 10.318 | 10.128 | 90.00 | 94.43 | 90.00 | -432.899 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 6.136 | 10.711 | 9.294 | 90.00 | 96.44 | 90.00 | -67981.255 kJ/mol | 2.29% | Download CIF |
| UMA Best | P21/c (14) | 6.050 | 10.518 | 10.224 | 90.00 | 94.59 | 90.00 | -429.931 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 5.733 | 10.313 | 10.458 | 90.00 | 95.67 | 90.00 | -432.943 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.141 | 10.715 | 9.277 | 90.00 | 96.46 | 90.00 | -67981.256 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21 (4) | 5.916 | 10.659 | 10.426 | 90.00 | 94.72 | 90.00 | -429.858 eV | 0.98% | 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.