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) | 7.305 | 9.203 | 11.396 | 100.80 | 97.06 | 113.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.242 | 9.113 | 11.453 | 100.56 | 97.23 | 111.57 | -475.002 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.212 | 9.131 | 11.271 | 101.58 | 96.98 | 113.11 | -49689.433 kJ/mol | 0.61% | Download CIF |
| UMA Best | P-1 (2) | 7.313 | 9.217 | 11.416 | 100.83 | 97.07 | 113.15 | -472.382 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.114 | 9.133 | 10.988 | 102.83 | 99.21 | 103.04 | -474.931 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.087 | 9.220 | 10.849 | 103.86 | 99.37 | 106.54 | -49689.377 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.297 | 9.279 | 10.993 | 103.66 | 98.75 | 104.12 | -472.333 eV | 2.00% | 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.