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) | 7.666 | 18.906 | 12.192 | 90.00 | 121.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.384 | 18.326 | 11.796 | 90.00 | 120.19 | 90.00 | -1008.579 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.532 | 18.613 | 11.841 | 90.00 | 121.93 | 90.00 | -116328.413 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 7.571 | 19.058 | 11.787 | 90.00 | 120.72 | 90.00 | -1003.781 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.416 | 18.088 | 11.830 | 90.00 | 119.83 | 90.00 | -1008.582 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.594 | 18.145 | 11.833 | 90.00 | 122.01 | 90.00 | -116328.376 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.699 | 18.376 | 12.010 | 90.00 | 121.74 | 90.00 | -1003.453 eV | 0.85% | 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.