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) | 6.326 | 7.797 | 16.670 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.304 | 8.015 | 16.110 | 90.00 | 94.17 | 90.00 | -514.326 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.228 | 7.644 | 16.262 | 90.00 | 95.15 | 90.00 | -70095.802 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 6.330 | 7.800 | 16.686 | 90.00 | 96.77 | 90.00 | -513.028 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.720 | 9.176 | 15.588 | 90.00 | 91.31 | 90.00 | -514.468 eV | 6.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.245 | 7.597 | 16.245 | 90.00 | 95.03 | 90.00 | -70095.803 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.333 | 7.484 | 16.710 | 90.00 | 96.69 | 90.00 | -512.996 eV | 0.73% | 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.