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) | 17.747 | 6.167 | 19.157 | 90.00 | 104.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.084 | 6.098 | 19.949 | 90.00 | 103.72 | 90.00 | -1405.512 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 17.667 | 6.150 | 18.380 | 90.00 | 105.23 | 90.00 | -175552.462 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 17.787 | 6.174 | 19.189 | 90.00 | 104.54 | 90.00 | -1399.583 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.466 | 6.295 | 20.107 | 90.00 | 103.05 | 90.00 | -1406.002 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.504 | 6.298 | 18.092 | 90.00 | 104.17 | 90.00 | -175552.439 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.546 | 6.410 | 18.777 | 90.00 | 104.24 | 90.00 | -1399.370 eV | 1.20% | 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.