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) | 5.832 | 8.754 | 25.976 | 90.00 | 91.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.830 | 8.290 | 25.164 | 90.00 | 92.29 | 90.00 | -894.889 eV | 1.53% | Download CIF |
| MACE-OFF | P21 (4) | 5.716 | 8.493 | 25.475 | 90.00 | 92.76 | 90.00 | -79555.245 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 5.811 | 8.715 | 25.911 | 90.00 | 91.63 | 90.00 | -892.595 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 5.935 | 8.197 | 25.322 | 90.00 | 93.07 | 90.00 | -894.450 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.820 | 8.351 | 25.199 | 90.00 | 94.20 | 90.00 | -79555.214 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 5.924 | 8.537 | 25.531 | 90.00 | 93.54 | 90.00 | -892.417 eV | 1.19% | 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.