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) | 7.225 | 18.145 | 9.450 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.197 | 18.199 | 9.379 | 90.00 | 94.11 | 90.00 | -843.802 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.205 | 17.593 | 9.288 | 90.00 | 94.72 | 90.00 | -103581.906 kJ/mol | 0.88% | Download CIF |
| UMA | P21/c (14) | 7.221 | 18.091 | 9.544 | 90.00 | 94.61 | 90.00 | -841.594 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.235 | 18.432 | 9.290 | 90.00 | 94.53 | 90.00 | -843.756 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.275 | 17.596 | 9.251 | 90.00 | 96.52 | 90.00 | -103581.890 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.368 | 18.409 | 9.371 | 90.00 | 96.82 | 90.00 | -841.472 eV | 0.95% | 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.