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) | 17.102 | 15.784 | 12.385 | 90.00 | 111.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.339 | 15.502 | 11.852 | 90.00 | 109.17 | 90.00 | -2060.674 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 16.577 | 15.453 | 12.036 | 90.00 | 111.13 | 90.00 | -180851.134 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 17.102 | 15.784 | 12.385 | 90.00 | 111.18 | 90.00 | -2053.150 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.883 | 14.842 | 12.186 | 90.00 | 106.56 | 90.00 | -2060.153 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.718 | 14.870 | 12.318 | 90.00 | 105.77 | 90.00 | -180850.822 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.016 | 14.883 | 12.578 | 90.00 | 106.48 | 90.00 | -2052.651 eV | 1.73% | 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.