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) | 7.291 | 12.351 | 19.349 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.309 | 12.276 | 19.200 | 90.00 | 90.00 | 90.00 | -1174.357 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 7.189 | 12.125 | 18.998 | 90.00 | 90.00 | 90.00 | -144714.531 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 7.292 | 12.359 | 19.367 | 90.00 | 90.00 | 90.00 | -1172.605 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.516 | 12.046 | 19.090 | 90.00 | 90.00 | 90.00 | -1174.389 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.144 | 12.117 | 18.973 | 90.00 | 90.00 | 90.00 | -144714.521 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.372 | 12.376 | 19.306 | 90.00 | 90.00 | 90.00 | -1172.534 eV | 0.26% | 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.