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) | 5.020 | 9.636 | 14.655 | 90.00 | 101.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.224 | 9.499 | 14.502 | 90.00 | 104.30 | 90.00 | -471.691 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 5.333 | 8.669 | 14.822 | 90.00 | 105.20 | 90.00 | -63652.105 kJ/mol | 3.24% | Download CIF |
| UMA Best | P21/c (14) | 5.023 | 9.643 | 14.667 | 90.00 | 101.55 | 90.00 | -471.735 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.454 | 9.036 | 14.793 | 90.00 | 106.79 | 90.00 | -471.730 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.313 | 8.717 | 14.772 | 90.00 | 104.80 | 90.00 | -63652.103 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.120 | 9.354 | 14.483 | 90.00 | 102.02 | 90.00 | -471.716 eV | 1.06% | 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.