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) | 7.166 | 7.306 | 13.515 | 90.47 | 103.01 | 93.82 | - | - | Download CIF |
| MACE | P-1 (2) | 6.552 | 7.098 | 12.524 | 93.70 | 100.75 | 93.20 | -455.202 eV | 3.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.128 | 7.278 | 12.572 | 91.10 | 101.63 | 95.16 | -55092.969 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 7.151 | 7.282 | 13.437 | 90.73 | 102.62 | 93.35 | -452.835 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.483 | 7.164 | 12.473 | 94.08 | 99.97 | 93.58 | -455.198 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.112 | 7.302 | 12.564 | 90.96 | 101.55 | 95.19 | -55092.968 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.004 | 7.418 | 13.347 | 89.38 | 78.04 | 86.00 | -452.820 eV | 3.98% | 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.