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 | P2/c (13) | 12.820 | 8.495 | 24.864 | 90.00 | 90.95 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 12.206 | 8.229 | 25.259 | 90.00 | 91.67 | 90.00 | -1704.242 eV | 1.65% | Download CIF |
| MACE-OFF | P2/c (13) | 12.431 | 8.239 | 24.218 | 90.00 | 90.01 | 90.00 | -191049.701 kJ/mol | 1.53% | Download CIF |
| UMA Best | P2/c (13) | 12.757 | 8.518 | 24.595 | 90.00 | 90.94 | 90.00 | -1701.887 eV | 0.31% | Download CIF |
| GAFF+MACE | P2/c (13) | 12.490 | 8.180 | 25.038 | 90.00 | 90.65 | 90.00 | -1703.592 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 12.379 | 8.224 | 24.535 | 90.00 | 90.16 | 90.00 | -191049.192 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P2/c (13) | 12.504 | 8.420 | 24.790 | 90.00 | 90.25 | 90.00 | -1701.378 eV | 0.67% | 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.