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 | P212121 (19) | 10.765 | 12.577 | 14.273 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.237 | 12.503 | 14.452 | 90.00 | 90.00 | 90.00 | -1321.223 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 10.550 | 12.324 | 13.912 | 90.00 | 90.00 | 90.00 | -127233.220 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 10.769 | 12.580 | 14.274 | 90.00 | 90.00 | 90.00 | -1318.516 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.282 | 12.685 | 14.122 | 90.00 | 90.00 | 90.00 | -1321.032 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.358 | 12.749 | 13.930 | 90.00 | 90.00 | 90.00 | -127232.913 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.408 | 12.874 | 14.314 | 90.00 | 90.00 | 90.00 | -1318.377 eV | 0.99% | 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.