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) | 6.929 | 6.530 | 13.179 | 90.00 | 121.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.068 | 6.590 | 13.239 | 90.00 | 120.95 | 90.00 | -357.800 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 6.683 | 6.129 | 13.575 | 90.00 | 117.58 | 90.00 | -65176.658 kJ/mol | 2.45% | Download CIF |
| UMA | P21/c (14) | 6.984 | 6.617 | 13.286 | 90.00 | 121.05 | 90.00 | -357.545 eV | 0.50% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.966 | 6.128 | 13.198 | 90.00 | 119.72 | 90.00 | -65176.096 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.982 | 6.726 | 13.441 | 90.00 | 121.24 | 90.00 | -357.143 eV | 0.96% | 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.