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 | P-1 (2) | 11.235 | 13.999 | 15.597 | 93.69 | 93.12 | 100.34 | - | - | Download CIF |
| MACE Best | P-1 (2) | 11.165 | 13.851 | 15.456 | 94.40 | 92.68 | 100.27 | -1573.206 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 11.003 | 13.346 | 15.488 | 93.30 | 93.55 | 97.93 | -170586.914 kJ/mol | 1.54% | Download CIF |
| UMA | P-1 (2) | 11.176 | 13.688 | 15.636 | 93.17 | 93.50 | 98.65 | -1564.396 eV | 0.74% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.391 | 13.220 | 15.838 | 81.91 | 89.15 | 79.50 | -1573.290 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.110 | 13.045 | 15.658 | 95.87 | 91.48 | 97.15 | -170586.882 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.190 | 13.348 | 15.772 | 96.47 | 91.36 | 97.55 | -1564.399 eV | 1.71% | 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.