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 | P1 (1) | 9.194 | 11.529 | 12.592 | 87.65 | 80.51 | 71.09 | - | - | Download CIF |
| MACE | P1 (1) | 8.945 | 11.307 | 12.103 | 90.42 | 98.99 | 109.69 | -774.577 eV | 6.96% | Download CIF |
| MACE-OFF | P1 (1) | 8.821 | 10.902 | 12.347 | 89.58 | 81.34 | 72.82 | -84085.588 kJ/mol | 2.32% | Download CIF |
| UMA Best | P1 (1) | 9.121 | 11.504 | 12.611 | 87.93 | 80.67 | 71.07 | -771.972 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.379 | 10.496 | 13.542 | 80.65 | 87.18 | 69.36 | -774.699 eV | 5.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.434 | 10.681 | 13.517 | 78.04 | 84.83 | 70.21 | -84085.628 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.610 | 11.023 | 13.510 | 77.25 | 85.02 | 70.35 | -772.136 eV | 4.45% | 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.