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 | P212121 (19) | 4.859 | 10.770 | 19.106 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.875 | 10.712 | 19.066 | 90.00 | 90.00 | 90.00 | -661.541 eV | 0.18% | Download CIF |
| MACE-OFF | P212121 (19) | 4.980 | 10.758 | 18.507 | 90.00 | 90.00 | 90.00 | -98533.447 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 4.865 | 10.791 | 19.146 | 90.00 | 90.00 | 90.00 | -658.850 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.995 | 10.578 | 19.067 | 90.00 | 90.00 | 90.00 | -661.264 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.040 | 10.663 | 18.406 | 90.00 | 90.00 | 90.00 | -98533.442 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.722 | 10.441 | 21.746 | 90.00 | 90.00 | 90.00 | -658.160 eV | 3.28% | 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.