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) | 9.579 | 24.725 | 13.820 | 90.00 | 98.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.314 | 24.704 | 13.397 | 90.00 | 98.21 | 90.00 | -2056.538 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 9.365 | 24.322 | 13.540 | 90.00 | 98.83 | 90.00 | -188735.342 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 9.471 | 24.698 | 13.785 | 90.00 | 98.55 | 90.00 | -2047.331 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 9.285 | 24.764 | 13.408 | 90.00 | 99.06 | 90.00 | -2056.424 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.390 | 24.321 | 13.519 | 90.00 | 99.49 | 90.00 | -188735.355 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 9.483 | 24.653 | 13.757 | 90.00 | 98.23 | 90.00 | -2047.034 eV | 0.30% | 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.