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) | 9.683 | 21.363 | 14.476 | 90.00 | 110.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.554 | 20.751 | 14.185 | 90.00 | 109.81 | 90.00 | -1915.487 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 9.446 | 20.857 | 14.116 | 90.00 | 109.59 | 90.00 | -175976.142 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 9.684 | 21.367 | 14.478 | 90.00 | 110.10 | 90.00 | -1906.656 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.731 | 21.003 | 14.187 | 90.00 | 109.49 | 90.00 | -1915.104 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.651 | 20.912 | 14.079 | 90.00 | 109.64 | 90.00 | -175976.002 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.686 | 21.249 | 14.417 | 90.00 | 110.21 | 90.00 | -1906.583 eV | 0.17% | 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.