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) | 9.970 | 14.816 | 13.602 | 90.00 | 104.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.482 | 14.639 | 13.269 | 90.00 | 103.12 | 90.00 | -1285.863 eV | 1.53% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.789 | 14.723 | 13.367 | 90.00 | 103.10 | 90.00 | -189831.054 kJ/mol | 0.81% | Download CIF |
| UMA | P21/c (14) | 10.136 | 15.086 | 13.885 | 90.00 | 105.31 | 90.00 | -1267.359 eV | 1.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.452 | 14.508 | 13.280 | 90.00 | 100.42 | 90.00 | -1286.103 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.722 | 14.940 | 13.871 | 90.00 | 101.54 | 90.00 | -189830.429 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.069 | 15.263 | 14.061 | 90.00 | 102.99 | 90.00 | -1266.885 eV | 1.35% | 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.