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) | 11.766 | 5.101 | 24.180 | 90.00 | 90.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.531 | 5.149 | 23.834 | 90.00 | 91.68 | 90.00 | -1038.785 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.510 | 4.972 | 23.691 | 90.00 | 90.09 | 90.00 | -102474.382 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 11.769 | 5.102 | 24.185 | 90.00 | 90.37 | 90.00 | -1033.084 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.534 | 5.135 | 23.864 | 90.00 | 91.46 | 90.00 | -1038.765 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.533 | 4.964 | 23.628 | 90.00 | 90.21 | 90.00 | -102474.366 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.775 | 5.096 | 24.063 | 90.00 | 90.18 | 90.00 | -1033.074 eV | 0.13% | 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.