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) | 7.656 | 10.774 | 13.522 | 90.00 | 120.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.925 | 11.005 | 13.811 | 90.00 | 120.35 | 90.00 | -693.276 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 7.498 | 10.644 | 13.302 | 90.00 | 121.10 | 90.00 | -77968.308 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.660 | 10.783 | 13.535 | 90.00 | 120.20 | 90.00 | -692.313 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.328 | 10.770 | 13.797 | 90.00 | 124.07 | 90.00 | -693.191 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.973 | 10.660 | 13.332 | 90.00 | 126.20 | 90.00 | -77968.272 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.093 | 10.795 | 13.674 | 90.00 | 123.75 | 90.00 | -692.288 eV | 1.50% | 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.