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) | 7.889 | 21.686 | 10.321 | 90.00 | 97.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.802 | 21.311 | 9.911 | 90.00 | 97.70 | 90.00 | -1182.091 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 7.718 | 21.351 | 10.094 | 90.00 | 98.09 | 90.00 | -126726.439 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 7.890 | 21.692 | 10.324 | 90.00 | 97.30 | 90.00 | -1178.826 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.924 | 21.662 | 9.734 | 90.00 | 94.96 | 90.00 | -1181.988 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.833 | 21.620 | 9.970 | 90.00 | 94.91 | 90.00 | -126726.377 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 8.044 | 21.702 | 10.089 | 90.00 | 94.34 | 90.00 | -1178.684 eV | 0.99% | 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.