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) | 4.899 | 19.761 | 16.299 | 90.00 | 96.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.801 | 17.724 | 15.181 | 90.00 | 95.07 | 90.00 | -1132.992 eV | 6.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.047 | 19.007 | 15.957 | 90.00 | 98.82 | 90.00 | -144887.725 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 4.926 | 19.857 | 16.361 | 90.00 | 96.36 | 90.00 | -1125.578 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.447 | 18.432 | 15.565 | 90.00 | 96.33 | 90.00 | -1132.885 eV | 3.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.967 | 19.173 | 16.185 | 90.00 | 98.04 | 90.00 | -144887.658 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.885 | 19.933 | 16.597 | 90.00 | 96.92 | 90.00 | -1125.503 eV | 0.54% | 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.