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) | 8.396 | 14.535 | 10.290 | 90.00 | 113.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.089 | 13.758 | 9.732 | 90.00 | 114.72 | 90.00 | -763.101 eV | 2.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.386 | 14.523 | 10.287 | 90.00 | 113.01 | 90.00 | -98900.627 kJ/mol | 0.04% | Download CIF |
| UMA Best | P21/c (14) | 8.402 | 14.542 | 10.296 | 90.00 | 113.06 | 90.00 | -759.083 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.978 | 13.574 | 9.964 | 90.00 | 114.39 | 90.00 | -762.905 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.669 | 13.514 | 10.931 | 90.00 | 116.87 | 90.00 | -98900.602 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.747 | 13.670 | 10.924 | 90.00 | 116.20 | 90.00 | -758.876 eV | 3.01% | 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.