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) | 11.389 | 8.366 | 23.416 | 90.00 | 94.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.245 | 8.211 | 22.823 | 90.00 | 94.21 | 90.00 | -1508.540 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 11.029 | 8.116 | 23.044 | 90.00 | 94.44 | 90.00 | -166543.220 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 11.310 | 8.316 | 23.389 | 90.00 | 94.39 | 90.00 | -1500.952 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.223 | 8.203 | 22.724 | 90.00 | 94.01 | 90.00 | -1508.556 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.923 | 8.140 | 23.159 | 90.00 | 94.13 | 90.00 | -166543.150 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.178 | 8.289 | 23.327 | 90.00 | 93.50 | 90.00 | -1500.880 eV | 0.57% | 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.