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 (4) | 13.100 | 10.785 | 13.786 | 90.00 | 93.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.666 | 10.263 | 13.224 | 90.00 | 91.18 | 90.00 | -1239.784 eV | 2.23% | Download CIF |
| MACE-OFF | P21 (4) | 12.808 | 10.406 | 13.355 | 90.00 | 93.36 | 90.00 | -129306.852 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21 (4) | 13.027 | 10.708 | 13.720 | 90.00 | 93.01 | 90.00 | -1234.348 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 12.745 | 10.112 | 13.240 | 90.00 | 91.46 | 90.00 | -1239.786 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.804 | 10.378 | 13.432 | 90.00 | 94.74 | 90.00 | -129306.722 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 13.001 | 10.493 | 13.620 | 90.00 | 94.56 | 90.00 | -1234.329 eV | 0.90% | 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.