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) | 14.485 | 8.317 | 10.097 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.339 | 8.088 | 10.002 | 90.00 | 98.26 | 90.00 | -774.992 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 14.181 | 8.238 | 9.844 | 90.00 | 99.85 | 90.00 | -101028.514 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.495 | 8.325 | 10.104 | 90.00 | 98.30 | 90.00 | -774.120 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.417 | 8.052 | 9.926 | 90.00 | 98.77 | 90.00 | -774.992 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.472 | 8.242 | 9.705 | 90.00 | 100.21 | 90.00 | -101028.549 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.737 | 8.325 | 9.562 | 90.00 | 98.48 | 90.00 | -774.040 eV | 2.36% | 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.