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) | 13.236 | 13.789 | 6.483 | 90.00 | 104.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.063 | 13.595 | 6.385 | 90.00 | 103.70 | 90.00 | -771.022 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 12.986 | 13.521 | 6.414 | 90.00 | 104.11 | 90.00 | -101058.912 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 13.252 | 13.735 | 6.434 | 90.00 | 104.03 | 90.00 | -768.249 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.068 | 13.515 | 6.404 | 90.00 | 103.44 | 90.00 | -770.992 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.951 | 13.278 | 6.511 | 90.00 | 104.22 | 90.00 | -101058.873 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.207 | 13.479 | 6.555 | 90.00 | 104.08 | 90.00 | -768.147 eV | 0.60% | 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.