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) | 10.855 | 11.464 | 13.728 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.457 | 11.326 | 13.392 | 90.00 | 90.00 | 90.00 | -1124.441 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 10.723 | 11.288 | 13.655 | 90.00 | 90.00 | 90.00 | -132805.074 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 10.793 | 11.444 | 13.744 | 90.00 | 90.00 | 90.00 | -1120.454 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.510 | 11.326 | 13.339 | 90.00 | 90.00 | 90.00 | -1124.396 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.736 | 11.300 | 13.435 | 90.00 | 90.00 | 90.00 | -132805.214 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.820 | 11.478 | 13.610 | 90.00 | 90.00 | 90.00 | -1120.458 eV | 0.22% | 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.