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) | 6.932 | 8.604 | 14.179 | 90.00 | 117.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.163 | 7.636 | 12.886 | 90.00 | 118.29 | 90.00 | -480.488 eV | 4.07% | Download CIF |
| MACE-OFF | P21/c (14) | 6.843 | 8.276 | 13.940 | 90.00 | 116.83 | 90.00 | -70936.583 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.032 | 8.725 | 14.371 | 90.00 | 117.76 | 90.00 | -479.103 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.269 | 8.634 | 13.520 | 90.00 | 116.31 | 90.00 | -480.589 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.558 | 8.656 | 13.730 | 90.00 | 115.33 | 90.00 | -70936.542 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.816 | 9.050 | 14.037 | 90.00 | 116.02 | 90.00 | -479.017 eV | 1.40% | 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.