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 | P21/c (14) | 3.806 | 7.032 | 32.586 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.677 | 7.566 | 29.992 | 90.00 | 93.86 | 90.00 | -587.055 eV | 3.37% | Download CIF |
| MACE-OFF | P21/c (14) | 3.629 | 7.179 | 32.458 | 90.00 | 91.26 | 90.00 | -72145.387 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 3.807 | 7.020 | 32.624 | 90.00 | 91.48 | 90.00 | -584.119 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.709 | 7.465 | 30.660 | 90.00 | 92.84 | 90.00 | -586.948 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.669 | 7.319 | 32.750 | 90.00 | 95.11 | 90.00 | -72145.202 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.763 | 7.305 | 32.890 | 90.00 | 95.71 | 90.00 | -583.776 eV | 1.38% | 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.