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) | 10.986 | 12.625 | 21.793 | 90.00 | 96.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.904 | 12.540 | 21.867 | 90.00 | 95.96 | 90.00 | -1988.516 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 10.862 | 12.234 | 21.463 | 90.00 | 96.98 | 90.00 | -224712.578 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 10.989 | 12.627 | 21.797 | 90.00 | 96.24 | 90.00 | -1983.889 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.104 | 12.138 | 21.600 | 90.00 | 100.83 | 90.00 | -1988.804 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.086 | 12.149 | 21.328 | 90.00 | 100.70 | 90.00 | -224712.481 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.144 | 12.299 | 21.579 | 90.00 | 100.36 | 90.00 | -1983.713 eV | 1.21% | 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.