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) | 8.323 | 13.634 | 18.604 | 90.00 | 102.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.111 | 13.419 | 18.663 | 90.00 | 101.84 | 90.00 | -1388.080 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.144 | 13.588 | 18.139 | 90.00 | 101.88 | 90.00 | -148024.883 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.325 | 13.636 | 18.608 | 90.00 | 102.48 | 90.00 | -1382.678 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.498 | 12.575 | 17.105 | 90.00 | 100.03 | 90.00 | -1387.901 eV | 5.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.436 | 13.111 | 16.555 | 90.00 | 106.01 | 90.00 | -148024.566 kJ/mol | 5.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.460 | 13.314 | 16.865 | 90.00 | 105.89 | 90.00 | -1382.524 eV | 4.54% | 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.