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) | 14.111 | 12.436 | 16.994 | 90.00 | 116.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.020 | 12.241 | 17.827 | 90.00 | 113.35 | 90.00 | -1805.039 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 13.659 | 12.345 | 16.601 | 90.00 | 117.36 | 90.00 | -193425.575 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 13.944 | 12.456 | 16.943 | 90.00 | 117.27 | 90.00 | -1800.512 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.140 | 12.409 | 17.588 | 90.00 | 114.03 | 90.00 | -1804.949 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.607 | 12.536 | 16.584 | 90.00 | 117.59 | 90.00 | -193425.411 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.554 | 12.596 | 17.127 | 90.00 | 115.87 | 90.00 | -1800.270 eV | 1.07% | 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.