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) | 18.514 | 7.606 | 12.166 | 90.00 | 105.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.392 | 7.351 | 11.963 | 90.00 | 102.71 | 90.00 | -1133.474 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 18.065 | 7.338 | 11.722 | 90.00 | 106.29 | 90.00 | -102698.856 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 18.396 | 7.506 | 12.035 | 90.00 | 105.80 | 90.00 | -1130.417 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.319 | 7.389 | 12.016 | 90.00 | 104.90 | 90.00 | -1133.309 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.166 | 7.347 | 11.859 | 90.00 | 106.68 | 90.00 | -102698.795 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.306 | 7.487 | 12.146 | 90.00 | 106.67 | 90.00 | -1130.392 eV | 0.58% | 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.