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) | 9.249 | 34.439 | 9.284 | 90.00 | 92.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.329 | 33.554 | 9.081 | 90.00 | 93.46 | 90.00 | -2032.769 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 9.167 | 33.794 | 9.323 | 90.00 | 92.48 | 90.00 | -236895.093 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 9.251 | 34.454 | 9.288 | 90.00 | 92.43 | 90.00 | -2026.026 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.274 | 33.829 | 9.075 | 90.00 | 92.41 | 90.00 | -2032.770 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.985 | 34.303 | 9.371 | 90.00 | 91.06 | 90.00 | -236895.090 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.959 | 35.505 | 9.350 | 90.00 | 90.04 | 90.00 | -2025.723 eV | 1.38% | 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.