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) | 10.733 | 7.283 | 11.937 | 90.00 | 93.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.683 | 7.257 | 11.943 | 90.00 | 93.58 | 90.00 | -617.259 eV | 0.17% | Download CIF |
| MACE-OFF | P21 (4) | 10.639 | 7.144 | 11.542 | 90.00 | 94.50 | 90.00 | -75589.613 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 10.712 | 7.259 | 11.903 | 90.00 | 93.90 | 90.00 | -615.622 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 10.726 | 7.162 | 12.129 | 90.00 | 93.48 | 90.00 | -617.140 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.886 | 6.865 | 11.960 | 90.00 | 93.95 | 90.00 | -75589.378 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 11.029 | 6.949 | 12.117 | 90.00 | 94.07 | 90.00 | -615.406 eV | 1.50% | 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.