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) | 9.201 | 9.454 | 21.620 | 98.56 | 93.42 | 98.35 | - | - | Download CIF |
| MACE | P-1 (2) | 9.245 | 9.481 | 22.259 | 97.13 | 93.51 | 99.01 | -1272.624 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 9.089 | 9.342 | 21.777 | 98.17 | 92.90 | 98.17 | -133281.168 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 9.270 | 9.489 | 21.906 | 98.38 | 93.36 | 98.14 | -1270.030 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.184 | 9.494 | 22.271 | 96.01 | 93.17 | 98.97 | -1272.622 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.993 | 9.270 | 21.838 | 97.55 | 91.87 | 96.90 | -133281.188 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.247 | 9.432 | 21.983 | 98.05 | 92.07 | 97.34 | -1270.017 eV | 0.67% | 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.