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 | P-1 (2) | 7.125 | 9.769 | 12.257 | 103.17 | 91.58 | 100.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.087 | 9.529 | 11.830 | 104.23 | 92.06 | 100.59 | -552.419 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 6.833 | 8.573 | 11.894 | 103.96 | 99.88 | 102.67 | -56681.982 kJ/mol | 4.30% | Download CIF |
| UMA Best | P-1 (2) | 7.133 | 9.766 | 12.233 | 103.07 | 91.85 | 100.10 | -549.871 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.150 | 9.290 | 11.665 | 100.39 | 91.22 | 98.56 | -552.602 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.072 | 9.377 | 11.578 | 101.77 | 93.77 | 99.99 | -57411.107 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.103 | 9.649 | 12.066 | 102.26 | 92.06 | 99.87 | -549.859 eV | 0.66% | 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.