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) | 9.202 | 10.604 | 20.129 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.596 | 10.486 | 17.600 | 90.00 | 90.00 | 90.00 | -1282.773 eV | 2.99% | Download CIF |
| MACE-OFF | P212121 (19) | 9.158 | 10.205 | 19.471 | 90.00 | 90.00 | 90.00 | -131142.840 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 9.221 | 10.515 | 19.957 | 90.00 | 90.00 | 90.00 | -1276.571 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.210 | 9.387 | 20.487 | 90.00 | 90.00 | 90.00 | -1281.358 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.274 | 9.309 | 20.273 | 90.00 | 90.00 | 90.00 | -131142.481 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.366 | 9.542 | 20.771 | 90.00 | 90.00 | 90.00 | -1275.916 eV | 2.50% | 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.