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) | 10.049 | 9.220 | 12.738 | 90.00 | 114.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.764 | 9.008 | 12.287 | 90.00 | 114.58 | 90.00 | -698.861 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.717 | 8.529 | 12.814 | 90.00 | 112.27 | 90.00 | -84690.110 kJ/mol | 2.14% | Download CIF |
| UMA Best | P21/c (14) | 10.003 | 9.187 | 12.640 | 90.00 | 114.55 | 90.00 | -696.809 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.944 | 8.401 | 12.447 | 90.00 | 113.68 | 90.00 | -698.931 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.750 | 8.523 | 12.791 | 90.00 | 112.56 | 90.00 | -84690.101 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.036 | 8.893 | 12.596 | 90.00 | 113.40 | 90.00 | -696.812 eV | 0.94% | 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.