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 | Cc (9) | 11.969 | 14.057 | 10.851 | 90.00 | 120.59 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.103 | 13.841 | 10.244 | 90.00 | 121.35 | 90.00 | -973.088 eV | 2.46% | Download CIF |
| MACE-OFF | Cc (9) | 11.747 | 13.785 | 10.357 | 90.00 | 120.83 | 90.00 | -86112.109 kJ/mol | 1.41% | Download CIF |
| UMA Best | Cc (9) | 12.040 | 14.016 | 10.791 | 90.00 | 120.34 | 90.00 | -968.121 eV | 0.26% | Download CIF |
| GAFF+MACE | Cc (9) | 11.384 | 13.357 | 10.544 | 90.00 | 119.17 | 90.00 | -972.167 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.478 | 13.568 | 10.549 | 90.00 | 119.55 | 90.00 | -86112.142 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Cc (9) | 11.673 | 13.776 | 10.687 | 90.00 | 119.06 | 90.00 | -968.168 eV | 1.14% | 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.