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) | 7.324 | 7.408 | 29.149 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.178 | 7.031 | 29.122 | 90.00 | 95.61 | 90.00 | -1045.101 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 7.249 | 7.276 | 28.773 | 90.00 | 96.76 | 90.00 | -126642.508 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 7.184 | 7.375 | 29.212 | 90.00 | 95.61 | 90.00 | -1040.926 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.153 | 7.030 | 29.248 | 90.00 | 96.26 | 90.00 | -1045.047 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.220 | 7.310 | 28.519 | 90.00 | 97.03 | 90.00 | -126642.503 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.111 | 7.437 | 29.240 | 90.00 | 95.85 | 90.00 | -1040.937 eV | 0.64% | 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.