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) | 6.825 | 14.339 | 8.909 | 90.00 | 106.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.439 | 13.964 | 9.053 | 90.00 | 103.20 | 90.00 | -554.498 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 6.482 | 14.170 | 8.830 | 90.00 | 104.80 | 90.00 | -80586.132 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 6.781 | 14.297 | 8.869 | 90.00 | 106.74 | 90.00 | -551.844 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.328 | 13.680 | 9.050 | 90.00 | 117.98 | 90.00 | -553.781 eV | 3.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.277 | 14.132 | 8.857 | 90.00 | 118.61 | 90.00 | -80585.899 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.596 | 14.193 | 9.015 | 90.00 | 116.21 | 90.00 | -551.473 eV | 3.13% | 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.