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) | 5.646 | 8.098 | 17.191 | 90.00 | 91.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.551 | 8.112 | 17.763 | 90.00 | 93.49 | 90.00 | -522.991 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 5.525 | 7.869 | 16.873 | 90.00 | 91.92 | 90.00 | -65417.344 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21 (4) | 5.593 | 8.080 | 17.171 | 90.00 | 92.04 | 90.00 | -521.673 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 5.940 | 7.483 | 17.573 | 90.00 | 91.49 | 90.00 | -522.976 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.620 | 7.554 | 16.774 | 90.00 | 90.94 | 90.00 | -65417.294 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21 (4) | 5.821 | 7.644 | 17.093 | 90.00 | 92.17 | 90.00 | -521.542 eV | 1.58% | 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.