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) | 9.478 | 18.043 | 11.787 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.250 | 17.550 | 11.371 | 90.00 | 95.57 | 90.00 | -1359.981 eV | 1.61% | Download CIF |
| MACE-OFF | P21 (4) | 9.360 | 17.449 | 11.300 | 90.00 | 95.56 | 90.00 | -151108.258 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 9.481 | 18.030 | 11.786 | 90.00 | 97.39 | 90.00 | -1354.593 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.221 | 17.584 | 11.380 | 90.00 | 95.17 | 90.00 | -1359.968 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.457 | 17.219 | 11.595 | 90.00 | 94.75 | 90.00 | -151107.804 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 9.565 | 17.626 | 11.868 | 90.00 | 96.35 | 90.00 | -1353.871 eV | 0.75% | 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.