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) | 15.600 | 10.372 | 20.497 | 90.00 | 120.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.098 | 10.155 | 19.922 | 90.00 | 119.78 | 90.00 | -1839.734 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 15.207 | 10.104 | 19.790 | 90.00 | 120.61 | 90.00 | -189257.986 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 15.561 | 10.305 | 20.478 | 90.00 | 120.61 | 90.00 | -1829.740 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.980 | 10.413 | 19.474 | 90.00 | 119.45 | 90.00 | -1839.826 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.262 | 10.244 | 19.462 | 90.00 | 120.88 | 90.00 | -189257.995 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.787 | 10.556 | 19.369 | 90.00 | 120.95 | 90.00 | -1829.685 eV | 1.45% | 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.