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) | 4.036 | 11.049 | 21.745 | 90.00 | 90.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.975 | 10.971 | 21.553 | 90.00 | 93.90 | 90.00 | -592.224 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 3.964 | 10.867 | 21.532 | 90.00 | 90.68 | 90.00 | -80269.145 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 4.044 | 11.091 | 21.780 | 90.00 | 90.48 | 90.00 | -590.852 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.070 | 10.900 | 21.567 | 90.00 | 95.76 | 90.00 | -592.323 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.995 | 10.533 | 22.150 | 90.00 | 93.78 | 90.00 | -80269.192 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.311 | 11.221 | 20.398 | 90.00 | 91.38 | 90.00 | -590.859 eV | 2.50% | 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.