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/c (14) | 3.895 | 7.635 | 26.357 | 90.00 | 96.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.920 | 7.374 | 25.685 | 90.00 | 93.66 | 90.00 | -490.794 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 3.710 | 7.621 | 26.132 | 90.00 | 97.33 | 90.00 | -61904.596 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 3.896 | 7.640 | 26.370 | 90.00 | 96.87 | 90.00 | -488.517 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.997 | 7.213 | 25.779 | 90.00 | 93.06 | 90.00 | -490.804 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.699 | 7.669 | 25.659 | 90.00 | 97.08 | 90.00 | -61904.583 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.778 | 7.664 | 25.961 | 90.00 | 97.25 | 90.00 | -488.522 eV | 0.85% | 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.