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 (4) | 7.440 | 6.674 | 15.268 | 90.00 | 96.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.910 | 6.677 | 15.441 | 90.00 | 96.05 | 90.00 | -487.236 eV | 1.42% | Download CIF |
| MACE-OFF | P21 (4) | 7.342 | 6.602 | 15.070 | 90.00 | 96.36 | 90.00 | -55137.054 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 7.448 | 6.678 | 15.291 | 90.00 | 96.36 | 90.00 | -484.394 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 6.880 | 6.760 | 15.417 | 90.00 | 95.09 | 90.00 | -487.222 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.561 | 6.401 | 14.816 | 90.00 | 97.82 | 90.00 | -55137.047 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 7.766 | 6.539 | 15.082 | 90.00 | 98.08 | 90.00 | -484.374 eV | 1.43% | 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.