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) | 7.212 | 10.582 | 17.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.285 | 9.553 | 17.229 | 90.00 | 90.00 | 90.00 | -814.674 eV | 1.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.097 | 10.487 | 16.425 | 90.00 | 90.00 | 90.00 | -97290.940 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 7.215 | 10.571 | 17.195 | 90.00 | 90.00 | 90.00 | -811.944 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.340 | 9.914 | 17.007 | 90.00 | 90.00 | 90.00 | -814.414 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.090 | 10.576 | 16.033 | 90.00 | 90.00 | 90.00 | -97291.012 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.241 | 10.716 | 16.659 | 90.00 | 90.00 | 90.00 | -811.840 eV | 0.82% | 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.