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) | 14.675 | 8.278 | 21.245 | 90.00 | 125.72 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.626 | 8.228 | 21.156 | 90.00 | 125.85 | 90.00 | -1371.433 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 14.585 | 8.123 | 20.832 | 90.00 | 126.88 | 90.00 | -149776.701 kJ/mol | 0.85% | Download CIF |
| UMA | P21/c (14) | 14.704 | 8.253 | 20.999 | 90.00 | 125.88 | 90.00 | -1369.073 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.754 | 7.969 | 21.659 | 90.00 | 128.18 | 90.00 | -1371.490 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.468 | 7.888 | 21.136 | 90.00 | 125.77 | 90.00 | -149776.569 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.548 | 8.046 | 21.472 | 90.00 | 125.53 | 90.00 | -1368.830 eV | 0.81% | 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.