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) | 6.176 | 7.665 | 23.642 | 96.10 | 93.94 | 109.85 | - | - | Download CIF |
| MACE | P-1 (2) | 6.111 | 7.655 | 22.856 | 96.95 | 93.34 | 111.62 | -684.643 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 6.124 | 7.569 | 22.838 | 96.00 | 93.35 | 110.55 | -86208.402 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 6.176 | 7.666 | 23.645 | 96.14 | 93.94 | 109.86 | -681.437 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.065 | 7.737 | 22.765 | 96.10 | 94.56 | 112.48 | -684.626 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.986 | 7.594 | 23.258 | 95.74 | 94.29 | 110.04 | -86208.353 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.954 | 7.751 | 24.189 | 95.84 | 93.98 | 111.14 | -681.257 eV | 1.32% | 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.