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) | 8.786 | 10.710 | 17.258 | 90.00 | 115.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.841 | 10.582 | 17.276 | 90.00 | 113.29 | 90.00 | -1048.348 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 8.658 | 10.464 | 16.937 | 90.00 | 115.93 | 90.00 | -107813.557 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 8.788 | 10.713 | 17.265 | 90.00 | 115.36 | 90.00 | -1047.490 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.872 | 10.481 | 17.230 | 90.00 | 113.44 | 90.00 | -1048.223 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.719 | 10.505 | 17.041 | 90.00 | 116.35 | 90.00 | -107813.501 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.800 | 10.607 | 17.221 | 90.00 | 114.74 | 90.00 | -1047.409 eV | 0.28% | 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.