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) | 8.959 | 11.719 | 13.763 | 90.00 | 97.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.625 | 10.976 | 13.395 | 90.00 | 98.04 | 90.00 | -938.278 eV | 2.17% | Download CIF |
| MACE-OFF | P21 (4) | 8.840 | 11.372 | 13.489 | 90.00 | 98.38 | 90.00 | -113436.642 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 8.953 | 11.701 | 13.730 | 90.00 | 97.57 | 90.00 | -935.732 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.647 | 10.938 | 13.378 | 90.00 | 98.20 | 90.00 | -938.287 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.784 | 11.481 | 13.484 | 90.00 | 98.53 | 90.00 | -113436.575 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 8.940 | 11.679 | 13.672 | 90.00 | 97.63 | 90.00 | -935.526 eV | 0.21% | 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.