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) | 8.296 | 6.703 | 25.339 | 90.00 | 102.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.119 | 6.707 | 25.054 | 90.00 | 102.14 | 90.00 | -907.508 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 8.153 | 6.516 | 24.736 | 90.00 | 102.75 | 90.00 | -105994.094 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.249 | 6.678 | 25.234 | 90.00 | 102.71 | 90.00 | -904.204 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.036 | 6.722 | 25.182 | 90.00 | 101.63 | 90.00 | -907.504 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.104 | 6.516 | 24.730 | 90.00 | 103.82 | 90.00 | -105994.074 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.236 | 6.665 | 25.236 | 90.00 | 102.89 | 90.00 | -904.223 eV | 0.30% | 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.