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) | 5.611 | 6.369 | 13.868 | 90.00 | 96.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.690 | 6.783 | 13.787 | 90.00 | 90.91 | 90.00 | -324.237 eV | 4.48% | Download CIF |
| MACE-OFF | P21 (4) | 5.492 | 6.222 | 13.566 | 90.00 | 96.68 | 90.00 | -40405.171 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 5.611 | 6.370 | 13.868 | 90.00 | 96.95 | 90.00 | -324.023 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 4.828 | 6.644 | 13.635 | 90.00 | 90.11 | 90.00 | -324.192 eV | 3.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.510 | 5.115 | 13.869 | 90.00 | 100.02 | 90.00 | -40405.202 kJ/mol | 6.24% | Download CIF |
| GAFF+UMA | P21 (4) | 6.545 | 5.168 | 14.086 | 90.00 | 99.42 | 90.00 | -323.907 eV | 6.41% | 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.