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) | 8.382 | 11.129 | 11.369 | 90.00 | 103.10 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.386 | 11.094 | 11.377 | 90.00 | 102.72 | 90.00 | -702.308 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.066 | 10.358 | 11.051 | 90.00 | 99.92 | 90.00 | -86137.597 kJ/mol | 4.53% | Download CIF |
| UMA | P21/c (14) | 8.361 | 11.095 | 11.355 | 90.00 | 103.05 | 90.00 | -702.401 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.436 | 10.964 | 11.445 | 90.00 | 100.88 | 90.00 | -702.321 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.169 | 10.798 | 11.283 | 90.00 | 104.78 | 90.00 | -86981.401 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.283 | 11.051 | 11.435 | 90.00 | 102.02 | 90.00 | -702.316 eV | 0.51% | 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.