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) | 4.368 | 8.522 | 14.206 | 93.74 | 94.56 | 98.70 | - | - | Download CIF |
| MACE | P-1 (2) | 4.378 | 8.476 | 14.108 | 94.14 | 94.60 | 98.83 | -355.692 eV | 0.30% | Download CIF |
| MACE-OFF | P-1 (2) | 4.305 | 8.347 | 13.888 | 94.08 | 93.53 | 99.35 | -43494.755 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 4.373 | 8.534 | 14.224 | 93.83 | 94.48 | 98.78 | -354.596 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.803 | 8.129 | 13.427 | 91.99 | 94.46 | 101.93 | -355.735 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.490 | 8.156 | 13.674 | 92.87 | 94.34 | 101.22 | -43494.737 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.580 | 8.395 | 14.089 | 92.47 | 94.75 | 100.49 | -354.538 eV | 1.49% | 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.