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) | 8.538 | 14.012 | 15.197 | 90.00 | 123.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.585 | 13.874 | 15.154 | 90.00 | 123.31 | 90.00 | -971.063 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 8.276 | 13.940 | 14.793 | 90.00 | 121.83 | 90.00 | -151758.779 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 8.549 | 14.138 | 15.208 | 90.00 | 123.11 | 90.00 | -963.787 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.250 | 14.145 | 15.003 | 90.00 | 121.51 | 90.00 | -971.068 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.157 | 14.056 | 14.796 | 90.00 | 122.25 | 90.00 | -151758.842 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.129 | 14.688 | 15.068 | 90.00 | 121.25 | 90.00 | -963.583 eV | 1.93% | 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.