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) | 8.384 | 8.245 | 14.849 | 90.00 | 110.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.221 | 8.151 | 14.503 | 90.00 | 110.09 | 90.00 | -652.289 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.287 | 7.972 | 14.369 | 90.00 | 109.67 | 90.00 | -68313.608 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 8.283 | 8.161 | 14.678 | 90.00 | 109.46 | 90.00 | -650.498 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.929 | 7.732 | 14.696 | 90.00 | 116.85 | 90.00 | -652.136 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.836 | 7.582 | 14.578 | 90.00 | 114.43 | 90.00 | -68313.474 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.923 | 7.762 | 14.845 | 90.00 | 114.61 | 90.00 | -650.330 eV | 2.48% | 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.