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) | 10.438 | 13.911 | 17.542 | 90.00 | 106.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.425 | 13.993 | 16.811 | 90.00 | 109.09 | 90.00 | -1598.790 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 10.253 | 13.894 | 16.617 | 90.00 | 107.23 | 90.00 | -215054.682 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 10.333 | 13.973 | 17.156 | 90.00 | 105.59 | 90.00 | -1596.399 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.384 | 13.375 | 10.675 | 90.00 | 104.44 | 90.00 | -799.474 eV | 10.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.236 | 14.127 | 10.267 | 90.00 | 107.23 | 90.00 | -107527.300 kJ/mol | 10.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.373 | 14.087 | 10.508 | 90.00 | 105.87 | 90.00 | -798.048 eV | 10.22% | 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.