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) | 7.486 | 16.008 | 7.858 | 90.00 | 119.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.438 | 16.217 | 7.605 | 90.00 | 119.11 | 90.00 | -556.929 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.234 | 15.887 | 7.557 | 90.00 | 119.10 | 90.00 | -66185.811 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 7.488 | 16.017 | 7.862 | 90.00 | 119.01 | 90.00 | -556.562 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.605 | 16.141 | 7.487 | 90.00 | 119.47 | 90.00 | -556.913 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.501 | 15.872 | 7.299 | 90.00 | 118.70 | 90.00 | -66185.767 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.643 | 15.925 | 7.534 | 90.00 | 119.25 | 90.00 | -556.494 eV | 1.14% | 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.