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) | 7.645 | 10.147 | 14.416 | 90.00 | 112.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.385 | 10.014 | 13.940 | 90.00 | 111.35 | 90.00 | -682.312 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 7.551 | 10.083 | 14.303 | 90.00 | 114.56 | 90.00 | -88721.363 kJ/mol | 0.66% | Download CIF |
| UMA | P21/c (14) | 7.584 | 10.021 | 14.306 | 90.00 | 112.38 | 90.00 | -678.133 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.330 | 10.042 | 13.970 | 90.00 | 110.93 | 90.00 | -682.306 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.281 | 10.111 | 14.262 | 90.00 | 110.90 | 90.00 | -88721.384 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.563 | 10.108 | 14.290 | 90.00 | 112.75 | 90.00 | -678.100 eV | 0.44% | 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.