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) | 6.392 | 6.984 | 9.228 | 103.38 | 101.57 | 96.64 | - | - | Download CIF |
| MACE | P-1 (2) | 6.397 | 6.950 | 8.986 | 101.88 | 100.95 | 98.87 | -275.611 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.342 | 6.883 | 9.038 | 103.47 | 101.64 | 96.33 | -50896.171 kJ/mol | 0.76% | Download CIF |
| UMA | P-1 (2) | 6.478 | 7.046 | 9.342 | 102.92 | 101.75 | 96.66 | -273.691 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.399 | 6.905 | 9.040 | 102.49 | 100.45 | 97.71 | -275.582 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.360 | 6.902 | 9.051 | 104.44 | 100.08 | 95.27 | -50896.149 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.506 | 6.988 | 9.331 | 103.13 | 101.13 | 95.87 | -273.667 eV | 0.63% | 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.