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) | 8.162 | 14.062 | 12.529 | 90.00 | 115.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.526 | 13.893 | 12.464 | 90.00 | 114.34 | 90.00 | -827.168 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.859 | 13.714 | 12.449 | 90.00 | 116.88 | 90.00 | -101734.805 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.068 | 14.023 | 12.481 | 90.00 | 117.11 | 90.00 | -823.243 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.555 | 14.111 | 12.486 | 90.00 | 117.90 | 90.00 | -827.192 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.614 | 13.842 | 12.471 | 90.00 | 118.13 | 90.00 | -101734.951 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.846 | 14.276 | 12.559 | 90.00 | 117.84 | 90.00 | -822.972 eV | 1.20% | 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.