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) | 18.759 | 4.721 | 15.638 | 90.00 | 93.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.911 | 5.059 | 14.860 | 90.00 | 90.97 | 90.00 | -969.469 eV | 2.99% | Download CIF |
| MACE-OFF | P21/c (14) | 18.445 | 4.718 | 15.345 | 90.00 | 92.74 | 90.00 | -120243.525 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 18.883 | 4.756 | 15.726 | 90.00 | 93.43 | 90.00 | -968.391 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.810 | 5.082 | 14.886 | 90.00 | 91.33 | 90.00 | -969.460 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.194 | 4.758 | 15.421 | 90.00 | 93.18 | 90.00 | -120243.500 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.730 | 4.768 | 15.879 | 90.00 | 94.52 | 90.00 | -968.251 eV | 0.56% | 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.