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) | 5.141 | 22.500 | 6.756 | 90.00 | 114.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.035 | 22.828 | 6.437 | 90.00 | 114.42 | 90.00 | -448.751 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 5.232 | 22.385 | 7.058 | 90.00 | 116.89 | 90.00 | -72657.371 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 5.136 | 22.557 | 6.773 | 90.00 | 114.81 | 90.00 | -446.297 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.956 | 22.732 | 6.502 | 90.00 | 111.22 | 90.00 | -447.840 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.105 | 22.117 | 6.570 | 90.00 | 109.66 | 90.00 | -72656.858 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.047 | 22.726 | 6.859 | 90.00 | 110.31 | 90.00 | -445.918 eV | 1.14% | 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.