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) | 7.640 | 5.545 | 35.458 | 90.00 | 97.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.402 | 5.603 | 35.181 | 90.00 | 95.97 | 90.00 | -1040.609 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.248 | 5.434 | 34.698 | 90.00 | 95.60 | 90.00 | -105935.323 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 7.522 | 5.514 | 35.490 | 90.00 | 97.30 | 90.00 | -1036.173 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.387 | 5.572 | 35.710 | 90.00 | 98.36 | 90.00 | -1040.537 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.124 | 5.468 | 35.195 | 90.00 | 96.43 | 90.00 | -105935.246 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.482 | 5.507 | 35.933 | 90.00 | 99.22 | 90.00 | -1036.119 eV | 0.80% | 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.