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) | 7.931 | 19.203 | 11.407 | 90.00 | 127.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.011 | 18.067 | 11.294 | 90.00 | 129.25 | 90.00 | -921.767 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.921 | 18.302 | 11.315 | 90.00 | 127.23 | 90.00 | -93977.323 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.938 | 19.205 | 11.412 | 90.00 | 127.34 | 90.00 | -917.650 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.082 | 17.693 | 11.428 | 90.00 | 129.61 | 90.00 | -921.786 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.043 | 18.503 | 11.501 | 90.00 | 129.15 | 90.00 | -93977.213 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.086 | 18.661 | 11.635 | 90.00 | 129.35 | 90.00 | -917.615 eV | 1.32% | 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.