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) | 14.441 | 13.061 | 21.004 | 90.00 | 98.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.489 | 12.528 | 21.328 | 90.00 | 98.63 | 90.00 | -2635.050 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 14.053 | 12.895 | 20.323 | 90.00 | 95.69 | 90.00 | -294745.480 kJ/mol | 1.44% | Download CIF |
| UMA | P21/c (14) | 14.339 | 12.990 | 20.827 | 90.00 | 97.33 | 90.00 | -2629.022 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.540 | 12.536 | 21.202 | 90.00 | 98.25 | 90.00 | -2635.016 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.202 | 12.862 | 20.227 | 90.00 | 95.53 | 90.00 | -294745.420 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.548 | 13.060 | 20.846 | 90.00 | 98.52 | 90.00 | -2628.113 eV | 0.27% | 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.