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) | 17.833 | 8.309 | 27.377 | 90.00 | 126.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.792 | 8.035 | 27.535 | 90.00 | 127.45 | 90.00 | -2132.178 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 17.647 | 8.104 | 27.208 | 90.00 | 127.07 | 90.00 | -245500.045 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 17.836 | 8.305 | 27.387 | 90.00 | 126.98 | 90.00 | -2125.648 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.534 | 7.872 | 27.529 | 90.00 | 125.80 | 90.00 | -2132.528 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.480 | 8.051 | 27.210 | 90.00 | 125.96 | 90.00 | -245499.986 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.678 | 8.005 | 28.015 | 90.00 | 124.24 | 90.00 | -2124.984 eV | 1.40% | 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.