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) | 12.530 | 14.089 | 7.398 | 90.00 | 93.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.089 | 13.964 | 7.369 | 90.00 | 93.24 | 90.00 | -832.500 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.384 | 14.063 | 7.256 | 90.00 | 96.08 | 90.00 | -103183.636 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 12.557 | 14.114 | 7.399 | 90.00 | 93.28 | 90.00 | -828.713 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.071 | 13.382 | 7.678 | 90.00 | 90.76 | 90.00 | -832.583 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.292 | 13.523 | 7.364 | 90.00 | 92.52 | 90.00 | -103183.636 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.502 | 13.444 | 7.567 | 90.00 | 91.99 | 90.00 | -828.580 eV | 1.29% | 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.