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 | P21212 (18) | 8.704 | 10.691 | 5.954 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.051 | 10.270 | 6.067 | 90.00 | 90.00 | 90.00 | -337.476 eV | 1.64% | Download CIF |
| MACE-OFF Best | P21212 (18) | 8.705 | 10.728 | 5.997 | 90.00 | 90.00 | 90.00 | -69119.754 kJ/mol | 0.18% | Download CIF |
| UMA | P21212 (18) | 8.849 | 10.847 | 6.061 | 90.00 | 90.00 | 90.00 | -337.264 eV | 0.82% | Download CIF |
| GAFF+MACE | P21 (4) | 6.189 | 8.981 | 10.147 | 90.00 | 90.05 | 90.00 | -337.470 eV | 19.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.046 | 8.639 | 10.756 | 90.00 | 90.07 | 90.00 | -69119.753 kJ/mol | 21.74% | Download CIF |
| GAFF+UMA | P21 (4) | 6.225 | 8.668 | 10.999 | 90.00 | 90.31 | 90.00 | -337.236 eV | 22.05% | 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.