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) | 5.930 | 21.395 | 13.917 | 90.00 | 95.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.960 | 21.385 | 13.824 | 90.00 | 96.22 | 90.00 | -1183.279 eV | 0.23% | Download CIF |
| MACE-OFF | P21 (4) | 5.852 | 21.211 | 13.655 | 90.00 | 96.17 | 90.00 | -131159.533 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 5.933 | 21.409 | 13.923 | 90.00 | 95.88 | 90.00 | -1178.781 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.026 | 21.199 | 13.694 | 90.00 | 97.34 | 90.00 | -1183.446 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.748 | 21.451 | 13.598 | 90.00 | 96.68 | 90.00 | -131159.540 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 5.750 | 21.359 | 14.396 | 90.00 | 94.64 | 90.00 | -1178.720 eV | 1.22% | 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.