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) | 11.589 | 11.092 | 9.757 | 90.00 | 114.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.332 | 10.829 | 9.614 | 90.00 | 114.39 | 90.00 | -759.917 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 11.380 | 10.934 | 9.438 | 90.00 | 114.37 | 90.00 | -126021.377 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.685 | 11.231 | 9.880 | 90.00 | 114.58 | 90.00 | -753.444 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.321 | 10.515 | 10.006 | 90.00 | 115.38 | 90.00 | -759.917 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.243 | 10.644 | 10.266 | 90.00 | 116.32 | 90.00 | -126021.007 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.725 | 11.200 | 10.308 | 90.00 | 115.69 | 90.00 | -753.358 eV | 1.40% | 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.