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) | 8.578 | 10.696 | 13.721 | 101.38 | 99.08 | 106.64 | - | - | Download CIF |
| MACE | P-1 (2) | 9.007 | 10.781 | 13.666 | 99.18 | 101.54 | 109.86 | -816.933 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 8.509 | 10.585 | 13.687 | 100.90 | 98.82 | 107.56 | -93102.907 kJ/mol | 0.50% | Download CIF |
| UMA Best | P-1 (2) | 8.609 | 10.732 | 13.755 | 101.26 | 99.20 | 106.74 | -816.252 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.361 | 11.385 | 12.298 | 75.04 | 87.13 | 70.14 | -816.729 eV | 11.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.787 | 11.024 | 12.817 | 75.02 | 88.25 | 69.04 | -93102.892 kJ/mol | 8.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.901 | 11.118 | 13.190 | 102.82 | 96.10 | 110.75 | -816.180 eV | 2.72% | 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.