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 | P1 (1) | 5.560 | 6.937 | 8.394 | 104.49 | 105.15 | 92.95 | - | - | Download CIF |
| MACE | P1 (1) | 5.269 | 6.486 | 8.339 | 103.00 | 104.66 | 93.06 | -195.375 eV | 2.26% | Download CIF |
| MACE-OFF | P1 (1) | 5.428 | 6.910 | 8.295 | 103.83 | 104.68 | 93.12 | -26314.920 kJ/mol | 0.78% | Download CIF |
| UMA Best | P1 (1) | 5.574 | 6.966 | 8.420 | 104.43 | 105.21 | 92.93 | -194.441 eV | 0.18% | Download CIF |
| GAFF+MACE | P1 (1) | 5.237 | 6.534 | 8.333 | 102.97 | 104.59 | 93.13 | -195.367 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.357 | 7.027 | 8.208 | 102.92 | 104.01 | 93.82 | -26314.896 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P1 (1) | 5.531 | 7.060 | 8.389 | 102.74 | 105.20 | 93.64 | -194.419 eV | 0.62% | 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.