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) | 5.017 | 16.178 | 10.315 | 90.00 | 102.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.910 | 16.133 | 9.885 | 90.00 | 101.38 | 90.00 | -548.399 eV | 1.20% | Download CIF |
| MACE-OFF | P21 (4) | 4.935 | 15.404 | 10.125 | 90.00 | 101.90 | 90.00 | -70229.085 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 4.988 | 16.114 | 10.293 | 90.00 | 102.48 | 90.00 | -545.977 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 4.847 | 16.291 | 9.861 | 90.00 | 100.13 | 90.00 | -548.408 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.937 | 15.376 | 10.065 | 90.00 | 100.96 | 90.00 | -70229.083 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21 (4) | 5.013 | 15.925 | 10.253 | 90.00 | 101.22 | 90.00 | -545.950 eV | 0.49% | 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.