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) | 7.803 | 11.242 | 8.481 | 90.00 | 111.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.408 | 11.018 | 8.407 | 90.00 | 112.31 | 90.00 | -430.797 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.743 | 11.148 | 8.430 | 90.00 | 111.00 | 90.00 | -55904.568 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 7.884 | 11.300 | 8.545 | 90.00 | 111.22 | 90.00 | -432.068 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.510 | 10.570 | 8.608 | 90.00 | 113.57 | 90.00 | -430.625 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.018 | 10.416 | 8.700 | 90.00 | 114.01 | 90.00 | -55904.557 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.270 | 10.663 | 8.893 | 90.00 | 114.91 | 90.00 | -431.911 eV | 2.99% | 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.