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) | 13.525 | 8.601 | 18.956 | 90.00 | 109.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.539 | 8.565 | 18.758 | 90.00 | 110.13 | 90.00 | -1430.974 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.415 | 8.350 | 18.619 | 90.00 | 108.02 | 90.00 | -163841.924 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 13.528 | 8.604 | 18.965 | 90.00 | 109.31 | 90.00 | -1424.364 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.620 | 8.593 | 18.348 | 90.00 | 108.99 | 90.00 | -1430.980 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.467 | 8.317 | 18.611 | 90.00 | 106.93 | 90.00 | -163841.928 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.575 | 8.569 | 18.979 | 90.00 | 107.47 | 90.00 | -1424.265 eV | 0.31% | 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.