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) | 8.774 | 8.863 | 16.001 | 90.00 | 94.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.602 | 8.874 | 16.002 | 90.00 | 93.16 | 90.00 | -819.101 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.732 | 8.623 | 15.767 | 90.00 | 95.58 | 90.00 | -95390.499 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 8.787 | 8.867 | 16.081 | 90.00 | 94.65 | 90.00 | -816.817 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.613 | 8.815 | 16.093 | 90.00 | 93.09 | 90.00 | -819.073 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.793 | 8.622 | 15.728 | 90.00 | 95.76 | 90.00 | -95390.475 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.873 | 8.905 | 15.952 | 90.00 | 95.03 | 90.00 | -816.687 eV | 0.34% | 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.