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) | 7.454 | 7.453 | 9.975 | 90.00 | 101.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.271 | 7.279 | 9.786 | 90.00 | 106.10 | 90.00 | -368.716 eV | 1.55% | Download CIF |
| MACE-OFF | P21 (4) | 7.273 | 7.225 | 9.609 | 90.00 | 100.03 | 90.00 | -38592.527 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21 (4) | 7.443 | 7.439 | 9.949 | 90.00 | 101.45 | 90.00 | -367.091 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 7.483 | 7.134 | 9.801 | 90.00 | 103.63 | 90.00 | -368.490 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.423 | 7.170 | 9.767 | 90.00 | 100.90 | 90.00 | -38592.419 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 7.421 | 7.374 | 9.905 | 90.00 | 101.82 | 90.00 | -367.074 eV | 0.40% | 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.