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) | 7.494 | 16.991 | 17.393 | 90.00 | 91.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.394 | 16.737 | 17.382 | 90.00 | 91.10 | 90.00 | -1487.096 eV | 0.50% | Download CIF |
| MACE-OFF | P21 (4) | 7.357 | 16.416 | 17.527 | 90.00 | 91.82 | 90.00 | -157938.100 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 7.497 | 16.994 | 17.401 | 90.00 | 91.29 | 90.00 | -1482.592 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.324 | 17.106 | 16.951 | 90.00 | 90.78 | 90.00 | -1487.103 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.374 | 16.715 | 17.090 | 90.00 | 91.21 | 90.00 | -157937.685 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 7.510 | 17.161 | 17.144 | 90.00 | 90.71 | 90.00 | -1482.131 eV | 0.50% | 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.