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/c (14) | 8.950 | 4.869 | 7.297 | 90.00 | 94.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.914 | 5.389 | 7.099 | 90.00 | 96.62 | 90.00 | -193.915 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.541 | 3.841 | 8.696 | 90.00 | 102.74 | 90.00 | -33959.252 kJ/mol | 8.25% | Download CIF |
| UMA Best | P21/c (14) | 9.085 | 4.911 | 7.361 | 90.00 | 94.53 | 90.00 | -189.422 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.268 | 5.555 | 6.531 | 90.00 | 93.14 | 90.00 | -193.903 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.270 | 5.022 | 7.079 | 90.00 | 96.45 | 90.00 | -33958.973 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.237 | 5.253 | 6.789 | 90.00 | 93.45 | 90.00 | -189.399 eV | 3.10% | 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.