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) | 8.342 | 9.669 | 9.883 | 74.03 | 79.92 | 81.14 | - | - | Download CIF |
| MACE | P-1 (2) | 8.143 | 9.450 | 9.674 | 74.39 | 79.83 | 81.32 | -443.556 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.266 | 9.511 | 9.901 | 75.60 | 81.37 | 84.51 | -70373.506 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 8.306 | 9.626 | 9.840 | 74.31 | 80.21 | 81.40 | -444.361 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.162 | 9.320 | 9.757 | 72.24 | 79.36 | 82.50 | -443.410 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.962 | 9.043 | 9.980 | 74.78 | 77.73 | 83.06 | -70373.448 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.339 | 9.587 | 9.668 | 74.58 | 79.72 | 80.74 | -444.144 eV | 0.62% | 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.