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) | 5.070 | 30.338 | 5.630 | 90.00 | 94.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.871 | 30.821 | 5.459 | 90.00 | 97.11 | 90.00 | -582.163 eV | 1.66% | Download CIF |
| MACE-OFF | P21 (4) | 5.034 | 29.986 | 5.551 | 90.00 | 95.47 | 90.00 | -73234.949 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21 (4) | 5.074 | 30.369 | 5.634 | 90.00 | 94.59 | 90.00 | -579.678 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.718 | 30.292 | 5.721 | 90.00 | 95.35 | 90.00 | -581.408 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.908 | 29.574 | 5.780 | 90.00 | 95.96 | 90.00 | -73234.731 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 4.909 | 30.065 | 5.824 | 90.00 | 94.74 | 90.00 | -579.395 eV | 1.27% | 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.