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) | 15.302 | 5.047 | 14.053 | 90.00 | 94.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.630 | 4.653 | 13.774 | 90.00 | 95.26 | 90.00 | -700.673 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 14.362 | 5.045 | 13.079 | 90.00 | 97.59 | 90.00 | -86556.490 kJ/mol | 2.46% | Download CIF |
| UMA Best | P21/c (14) | 15.308 | 5.047 | 14.058 | 90.00 | 94.59 | 90.00 | -695.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.642 | 4.676 | 13.611 | 90.00 | 97.43 | 90.00 | -700.608 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.676 | 5.060 | 13.059 | 90.00 | 98.74 | 90.00 | -86556.349 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.298 | 5.077 | 13.802 | 90.00 | 97.59 | 90.00 | -695.563 eV | 0.68% | 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.