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) | 16.342 | 15.505 | 11.851 | 90.00 | 109.20 | 90.00 | -2060.674 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 16.578 | 15.455 | 12.033 | 90.00 | 111.16 | 90.00 | -180851.135 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 17.102 | 15.783 | 12.385 | 90.00 | 111.19 | 90.00 | -2053.151 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.870 | 14.872 | 12.192 | 90.00 | 106.52 | 90.00 | -2060.144 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.720 | 14.864 | 12.321 | 90.00 | 105.81 | 90.00 | -180850.824 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.025 | 14.859 | 12.582 | 90.00 | 106.49 | 90.00 | -2052.641 eV | 1.75% | 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.