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) | 9.929 | 12.674 | 18.638 | 90.00 | 122.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.647 | 12.521 | 17.584 | 90.00 | 119.95 | 90.00 | -1344.222 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 9.655 | 12.598 | 17.830 | 90.00 | 120.00 | 90.00 | -161477.419 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.838 | 12.711 | 18.385 | 90.00 | 121.54 | 90.00 | -1335.954 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.208 | 12.380 | 17.905 | 90.00 | 116.69 | 90.00 | -1343.963 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.072 | 12.557 | 18.603 | 90.00 | 117.80 | 90.00 | -161477.379 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.303 | 12.644 | 18.896 | 90.00 | 118.94 | 90.00 | -1335.832 eV | 1.62% | 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.