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) | 16.076 | 10.906 | 21.566 | 90.00 | 119.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.018 | 10.849 | 21.441 | 90.00 | 119.87 | 90.00 | -2199.582 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 15.591 | 10.701 | 20.991 | 90.00 | 118.21 | 90.00 | -233089.713 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 16.080 | 10.908 | 21.569 | 90.00 | 119.27 | 90.00 | -2188.614 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.870 | 10.804 | 22.012 | 90.00 | 119.78 | 90.00 | -2199.307 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.580 | 10.679 | 21.636 | 90.00 | 115.07 | 90.00 | -233089.358 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.064 | 10.896 | 21.481 | 90.00 | 119.15 | 90.00 | -2188.251 eV | 0.10% | 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.