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) | 6.885 | 12.525 | 22.727 | 90.00 | 96.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.704 | 12.033 | 21.432 | 90.00 | 90.96 | 90.00 | -863.392 eV | 4.07% | Download CIF |
| MACE-OFF | P21/c (14) | 7.185 | 11.744 | 19.295 | 90.00 | 94.53 | 90.00 | -151760.506 kJ/mol | 4.44% | Download CIF |
| UMA Best | P21/c (14) | 6.864 | 12.327 | 22.590 | 90.00 | 97.16 | 90.00 | -1290.968 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.859 | 12.113 | 21.926 | 90.00 | 97.44 | 90.00 | -1299.065 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.801 | 11.856 | 22.338 | 90.00 | 96.84 | 90.00 | -153303.241 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.861 | 12.310 | 22.531 | 90.00 | 96.83 | 90.00 | -1290.893 eV | 0.55% | 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.