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) | 11.485 | 5.751 | 25.799 | 90.00 | 106.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.323 | 5.466 | 25.900 | 90.00 | 105.66 | 90.00 | -1107.978 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 11.272 | 5.584 | 25.718 | 90.00 | 106.75 | 90.00 | -138569.487 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 11.490 | 5.752 | 25.807 | 90.00 | 106.38 | 90.00 | -1104.927 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.311 | 5.473 | 25.794 | 90.00 | 105.12 | 90.00 | -1107.980 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.119 | 6.044 | 24.208 | 90.00 | 106.23 | 90.00 | -138569.286 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.328 | 6.039 | 24.679 | 90.00 | 105.40 | 90.00 | -1104.673 eV | 1.88% | 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.