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) | 3.737 | 27.968 | 10.259 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.802 | 27.043 | 10.441 | 90.00 | 94.94 | 90.00 | -751.776 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 3.682 | 27.567 | 10.082 | 90.00 | 94.47 | 90.00 | -88821.579 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 3.757 | 27.925 | 10.275 | 90.00 | 95.49 | 90.00 | -749.641 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.783 | 27.376 | 10.443 | 90.00 | 95.39 | 90.00 | -751.714 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.739 | 29.097 | 9.876 | 90.00 | 102.15 | 90.00 | -88821.440 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.834 | 29.114 | 10.064 | 90.00 | 102.64 | 90.00 | -749.447 eV | 2.09% | 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.