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) | 8.393 | 9.535 | 10.758 | 78.14 | 68.02 | 71.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.282 | 9.439 | 10.667 | 87.46 | 67.93 | 70.21 | -506.238 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.130 | 9.310 | 10.504 | 78.99 | 67.61 | 72.11 | -57214.067 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 8.398 | 9.539 | 10.765 | 78.16 | 67.98 | 71.96 | -503.605 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.198 | 9.395 | 10.694 | 86.14 | 68.72 | 67.90 | -506.233 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.929 | 9.452 | 10.596 | 86.38 | 68.14 | 71.04 | -57214.041 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.158 | 9.710 | 10.825 | 78.75 | 68.62 | 70.56 | -503.548 eV | 1.12% | 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.