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) | 4.570 | 9.415 | 20.968 | 94.00 | 90.76 | 93.44 | - | - | Download CIF |
| MACE | P-1 (2) | 4.446 | 9.305 | 20.192 | 90.17 | 90.35 | 94.52 | -576.237 eV | 1.76% | Download CIF |
| MACE-OFF | P-1 (2) | 4.331 | 9.186 | 20.703 | 88.52 | 89.77 | 85.29 | -57536.949 kJ/mol | 2.84% | Download CIF |
| UMA Best | P-1 (2) | 4.572 | 9.421 | 20.972 | 94.00 | 90.74 | 93.45 | -575.353 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.319 | 9.478 | 20.188 | 88.31 | 88.15 | 84.02 | -576.201 eV | 3.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.246 | 9.260 | 20.776 | 93.31 | 91.28 | 95.34 | -57536.901 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.445 | 9.459 | 20.872 | 94.89 | 90.66 | 94.12 | -575.285 eV | 0.77% | 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.