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) | 8.783 | 9.574 | 13.717 | 89.31 | 81.16 | 83.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.221 | 9.323 | 13.343 | 90.52 | 97.48 | 94.73 | -727.523 eV | 4.65% | Download CIF |
| MACE-OFF | P-1 (2) | 8.498 | 9.238 | 13.138 | 90.56 | 98.98 | 96.91 | -81138.857 kJ/mol | 4.87% | Download CIF |
| UMA Best | P-1 (2) | 8.636 | 9.437 | 13.532 | 89.62 | 81.14 | 83.22 | -723.569 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.404 | 9.295 | 13.193 | 89.75 | 83.36 | 83.91 | -727.465 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.566 | 9.188 | 13.111 | 88.85 | 83.07 | 82.36 | -81138.740 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.691 | 9.341 | 13.365 | 88.67 | 82.39 | 82.49 | -723.471 eV | 1.24% | 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.