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) | 7.524 | 11.647 | 11.237 | 90.00 | 124.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.889 | 11.292 | 11.316 | 90.00 | 125.84 | 90.00 | -541.177 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.352 | 11.068 | 11.517 | 90.00 | 125.01 | 90.00 | -85933.032 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 7.559 | 11.706 | 11.285 | 90.00 | 123.97 | 90.00 | -538.386 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.976 | 11.935 | 10.692 | 90.00 | 99.76 | 90.00 | -540.612 eV | 4.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.400 | 12.105 | 10.624 | 90.00 | 93.71 | 90.00 | -85932.058 kJ/mol | 6.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.988 | 11.820 | 11.180 | 90.00 | 115.75 | 90.00 | -538.291 eV | 2.29% | 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.