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) | 8.543 | 12.697 | 12.572 | 90.00 | 101.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.100 | 11.754 | 14.636 | 90.00 | 106.59 | 90.00 | -894.818 eV | 5.31% | Download CIF |
| MACE-OFF | P21/c (14) | 8.397 | 12.558 | 12.504 | 90.00 | 101.17 | 90.00 | -103695.388 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 8.539 | 12.701 | 12.572 | 90.00 | 101.53 | 90.00 | -891.263 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.114 | 11.840 | 14.564 | 90.00 | 106.44 | 90.00 | -894.787 eV | 5.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.358 | 12.164 | 12.738 | 90.00 | 101.46 | 90.00 | -103695.561 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.172 | 12.424 | 13.724 | 90.00 | 103.12 | 90.00 | -891.089 eV | 2.76% | 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.