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) | 3.873 | 21.340 | 12.150 | 90.00 | 90.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.676 | 20.921 | 12.124 | 90.00 | 90.38 | 90.00 | -659.869 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 3.862 | 21.068 | 11.534 | 90.00 | 94.57 | 90.00 | -89021.053 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 3.877 | 21.414 | 12.163 | 90.00 | 91.01 | 90.00 | -656.092 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.581 | 20.743 | 12.480 | 90.00 | 91.56 | 90.00 | -659.917 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.804 | 20.913 | 11.743 | 90.00 | 93.83 | 90.00 | -89021.033 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.708 | 21.069 | 12.366 | 90.00 | 92.27 | 90.00 | -656.022 eV | 1.34% | 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.