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 | Pc (7) | 4.575 | 10.194 | 12.133 | 90.00 | 102.09 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.605 | 9.951 | 11.906 | 90.00 | 105.45 | 90.00 | -373.210 eV | 1.13% | Download CIF |
| MACE-OFF | Pc (7) | 4.522 | 10.189 | 11.996 | 90.00 | 101.45 | 90.00 | -42400.259 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pc (7) | 4.566 | 10.183 | 12.109 | 90.00 | 102.07 | 90.00 | -372.083 eV | 0.08% | Download CIF |
| GAFF+MACE | Pc (7) | 4.634 | 9.935 | 11.941 | 90.00 | 106.72 | 90.00 | -373.218 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.259 | 10.675 | 11.848 | 90.00 | 100.11 | 90.00 | -42400.282 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | Pc (7) | 4.364 | 10.426 | 12.090 | 90.00 | 102.42 | 90.00 | -372.065 eV | 1.24% | 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.