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) | 10.726 | 7.603 | 18.344 | 90.00 | 123.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.099 | 7.029 | 17.224 | 90.00 | 123.72 | 90.00 | -789.475 eV | 4.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.531 | 7.309 | 17.752 | 90.00 | 123.65 | 90.00 | -97583.826 kJ/mol | 1.52% | Download CIF |
| UMA | P21/c (14) | 10.658 | 7.463 | 18.154 | 90.00 | 123.75 | 90.00 | -786.952 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.610 | 7.449 | 17.848 | 90.00 | 124.80 | 90.00 | -789.777 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.582 | 7.374 | 17.622 | 90.00 | 123.53 | 90.00 | -97583.658 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.674 | 7.617 | 17.946 | 90.00 | 124.20 | 90.00 | -786.754 eV | 0.49% | 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.