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) | 4.722 | 5.890 | 6.999 | 73.77 | 85.57 | 73.91 | - | - | Download CIF |
| MACE | P-1 (2) | 4.490 | 5.858 | 7.069 | 65.63 | 80.07 | 78.88 | -121.445 eV | 2.80% | Download CIF |
| MACE-OFF | P-1 (2) | 4.689 | 5.717 | 6.805 | 73.17 | 84.85 | 71.76 | -16383.747 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 4.733 | 5.908 | 6.999 | 73.68 | 85.42 | 73.77 | -121.459 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.378 | 6.031 | 7.048 | 65.49 | 82.14 | 80.97 | -121.432 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.856 | 6.851 | 6.919 | 69.19 | 87.91 | 78.76 | -16383.654 kJ/mol | 7.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.016 | 6.993 | 7.021 | 69.01 | 80.69 | 86.96 | -121.348 eV | 7.77% | 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.