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) | 8.385 | 5.126 | 10.812 | 90.00 | 110.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.879 | 5.070 | 10.192 | 90.00 | 109.61 | 90.00 | -274.393 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.609 | 5.050 | 10.479 | 90.00 | 109.32 | 90.00 | -45066.309 kJ/mol | 2.45% | Download CIF |
| UMA Best | P21/c (14) | 8.389 | 5.130 | 10.820 | 90.00 | 110.91 | 90.00 | -274.091 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.751 | 5.078 | 10.390 | 90.00 | 109.82 | 90.00 | -274.332 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.577 | 5.050 | 10.490 | 90.00 | 109.29 | 90.00 | -45066.313 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.161 | 5.083 | 10.759 | 90.00 | 110.52 | 90.00 | -274.068 eV | 0.70% | 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.