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 (4) | 6.082 | 4.932 | 15.864 | 90.00 | 94.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.167 | 4.946 | 15.565 | 90.00 | 100.68 | 90.00 | -326.591 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 5.930 | 5.082 | 15.203 | 90.00 | 90.80 | 90.00 | -42944.299 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21 (4) | 6.088 | 4.912 | 15.883 | 90.00 | 94.56 | 90.00 | -325.204 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 6.189 | 4.932 | 15.558 | 90.00 | 100.70 | 90.00 | -326.584 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.392 | 4.936 | 14.333 | 90.00 | 93.67 | 90.00 | -42944.217 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21 (4) | 6.360 | 4.831 | 15.487 | 90.00 | 96.07 | 90.00 | -325.127 eV | 1.63% | 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.