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) | 6.697 | 20.325 | 11.868 | 90.00 | 100.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.109 | 21.076 | 10.756 | 90.00 | 103.10 | 90.00 | -973.661 eV | 3.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.652 | 19.900 | 11.835 | 90.00 | 100.71 | 90.00 | -179657.015 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 6.713 | 20.402 | 11.941 | 90.00 | 100.77 | 90.00 | -970.526 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.252 | 18.329 | 13.627 | 90.00 | 102.51 | 90.00 | -972.910 eV | 5.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.670 | 19.852 | 11.836 | 90.00 | 100.81 | 90.00 | -179657.046 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.848 | 19.784 | 12.123 | 90.00 | 99.90 | 90.00 | -970.395 eV | 1.21% | 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.