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) | 13.765 | 6.012 | 18.780 | 90.00 | 102.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.111 | 6.076 | 19.635 | 90.00 | 106.41 | 90.00 | -1026.089 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 13.392 | 5.833 | 18.673 | 90.00 | 104.19 | 90.00 | -132576.100 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 13.755 | 5.990 | 18.854 | 90.00 | 102.72 | 90.00 | -1019.605 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.126 | 6.101 | 19.546 | 90.00 | 106.53 | 90.00 | -1026.071 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.359 | 5.729 | 18.676 | 90.00 | 103.38 | 90.00 | -132576.153 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.840 | 5.969 | 18.728 | 90.00 | 103.67 | 90.00 | -1019.599 eV | 0.38% | 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.