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) | 10.556 | 4.976 | 17.566 | 90.00 | 119.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.787 | 4.932 | 17.343 | 90.00 | 122.60 | 90.00 | -552.201 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 10.354 | 4.891 | 17.309 | 90.00 | 119.51 | 90.00 | -70232.618 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 10.565 | 4.979 | 17.578 | 90.00 | 119.48 | 90.00 | -550.150 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.939 | 4.932 | 17.300 | 90.00 | 123.00 | 90.00 | -552.194 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.289 | 4.898 | 17.227 | 90.00 | 119.43 | 90.00 | -70232.617 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.782 | 4.946 | 17.512 | 90.00 | 120.22 | 90.00 | -550.151 eV | 0.58% | 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.