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 | C2/c (15) | 18.811 | 6.796 | 9.618 | 90.00 | 91.65 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.643 | 6.426 | 10.198 | 90.00 | 94.54 | 90.00 | -734.465 eV | 2.33% | Download CIF |
| MACE-OFF Best | C2/c (15) | 18.966 | 6.716 | 9.712 | 90.00 | 91.93 | 90.00 | -150158.248 kJ/mol | 0.52% | Download CIF |
| UMA | C2/c (15) | 19.107 | 6.911 | 9.890 | 90.00 | 92.68 | 90.00 | -732.574 eV | 1.11% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.293 | 6.429 | 10.380 | 90.00 | 93.94 | 90.00 | -734.465 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.976 | 6.622 | 10.627 | 90.00 | 90.73 | 90.00 | -150158.384 kJ/mol | 3.88% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.827 | 6.919 | 10.040 | 90.00 | 91.97 | 90.00 | -732.573 eV | 1.08% | 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.