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 | Cc (9) | 19.829 | 12.241 | 8.517 | 90.00 | 98.42 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 19.442 | 12.352 | 8.713 | 90.00 | 97.55 | 90.00 | -1396.154 eV | 0.94% | Download CIF |
| MACE-OFF | Cc (9) | 19.444 | 12.179 | 8.126 | 90.00 | 99.55 | 90.00 | -145887.787 kJ/mol | 1.28% | Download CIF |
| UMA Best | Cc (9) | 19.827 | 12.243 | 8.513 | 90.00 | 98.45 | 90.00 | -1392.472 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 20.430 | 12.514 | 8.364 | 90.00 | 103.90 | 90.00 | -1395.417 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 20.334 | 12.410 | 7.967 | 90.00 | 106.11 | 90.00 | -145887.425 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | Cc (9) | 20.531 | 12.568 | 8.284 | 90.00 | 105.64 | 90.00 | -1392.159 eV | 2.16% | 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.