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 | P-1 (2) | 10.361 | 13.895 | 15.248 | 85.96 | 70.68 | 88.01 | - | - | Download CIF |
| MACE | P-1 (2) | 9.519 | 13.985 | 14.982 | 81.56 | 73.07 | 85.03 | -1305.929 eV | 2.66% | Download CIF |
| MACE-OFF | P-1 (2) | 9.983 | 13.517 | 14.938 | 85.90 | 71.32 | 87.81 | -118165.185 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 10.251 | 13.834 | 15.185 | 85.89 | 71.26 | 87.82 | -1301.640 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.658 | 14.014 | 14.939 | 94.82 | 108.60 | 94.19 | -1305.570 eV | 6.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.938 | 13.728 | 14.846 | 85.60 | 71.27 | 87.33 | -118165.042 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.074 | 13.920 | 15.024 | 85.82 | 71.32 | 87.64 | -1301.556 eV | 0.84% | 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.