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) | 10.104 | 8.329 | 12.669 | 90.00 | 117.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.104 | 8.329 | 12.669 | 90.00 | 117.41 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.881 | 8.367 | 12.562 | 90.00 | 115.88 | 90.00 | -118014.408 kJ/mol | 0.73% | Download CIF |
| UMA | P21/c (14) | 10.293 | 8.495 | 12.794 | 90.00 | 116.85 | 90.00 | -542.375 eV | 0.86% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.104 | 8.329 | 12.669 | 90.00 | 117.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.771 | 8.400 | 12.623 | 90.00 | 114.90 | 90.00 | -118014.389 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.107 | 8.601 | 12.702 | 90.00 | 114.45 | 90.00 | -542.374 eV | 0.87% | 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.