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) | 11.548 | 19.304 | 13.589 | 90.00 | 115.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.809 | 18.626 | 13.543 | 90.00 | 114.57 | 90.00 | -1841.074 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 11.229 | 19.033 | 13.368 | 90.00 | 114.92 | 90.00 | -198170.173 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.550 | 19.307 | 13.592 | 90.00 | 115.03 | 90.00 | -1833.462 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.115 | 18.958 | 13.646 | 90.00 | 111.92 | 90.00 | -1840.914 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.030 | 19.351 | 13.377 | 90.00 | 112.53 | 90.00 | -198170.021 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.156 | 19.506 | 13.547 | 90.00 | 112.99 | 90.00 | -1833.289 eV | 0.98% | 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.