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) | 6.541 | 21.102 | 14.688 | 90.00 | 107.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.475 | 20.374 | 14.856 | 90.00 | 110.61 | 90.00 | -1337.263 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.221 | 20.816 | 14.183 | 90.00 | 106.08 | 90.00 | -133546.210 kJ/mol | 1.79% | Download CIF |
| UMA | P21/c (14) | 6.440 | 21.014 | 14.582 | 90.00 | 107.79 | 90.00 | -1331.257 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.389 | 20.782 | 14.651 | 90.00 | 108.29 | 90.00 | -1336.981 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.222 | 20.731 | 14.408 | 90.00 | 106.48 | 90.00 | -133546.112 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.431 | 20.909 | 14.689 | 90.00 | 107.77 | 90.00 | -1331.180 eV | 0.45% | 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.