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) | 9.010 | 8.940 | 12.340 | 90.00 | 111.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.561 | 9.308 | 11.942 | 90.00 | 107.13 | 90.00 | -593.479 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.756 | 8.780 | 11.283 | 90.00 | 106.15 | 90.00 | -94237.998 kJ/mol | 2.64% | Download CIF |
| UMA Best | P21/c (14) | 8.977 | 8.924 | 12.320 | 90.00 | 111.00 | 90.00 | -590.507 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.384 | 9.569 | 11.709 | 90.00 | 104.16 | 90.00 | -593.521 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.924 | 8.653 | 11.971 | 90.00 | 110.72 | 90.00 | -94671.272 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.024 | 8.884 | 12.324 | 90.00 | 111.57 | 90.00 | -590.481 eV | 0.20% | 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.