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) | 3.871 | 8.049 | 34.342 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.741 | 7.765 | 33.546 | 90.00 | 91.37 | 90.00 | -686.689 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 3.459 | 7.563 | 31.992 | 90.00 | 95.93 | 90.00 | -96578.226 kJ/mol | 4.47% | Download CIF |
| UMA Best | P21/c (14) | 3.861 | 8.001 | 34.123 | 90.00 | 90.41 | 90.00 | -682.179 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.691 | 7.774 | 33.858 | 90.00 | 91.79 | 90.00 | -686.694 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.705 | 7.751 | 33.911 | 90.00 | 90.24 | 90.00 | -97212.664 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.759 | 7.941 | 34.279 | 90.00 | 91.30 | 90.00 | -681.805 eV | 0.85% | 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.