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/m (11) | 9.120 | 6.718 | 9.496 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.832 | 6.797 | 9.512 | 90.00 | 98.04 | 90.00 | -393.449 eV | 0.77% | Download CIF |
| MACE-OFF | P21/m (11) | 8.947 | 6.484 | 9.355 | 90.00 | 99.36 | 90.00 | -40448.199 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/m (11) | 9.128 | 6.722 | 9.506 | 90.00 | 98.27 | 90.00 | -393.466 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/m (11) | 8.809 | 6.876 | 9.487 | 90.00 | 100.02 | 90.00 | -393.412 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 9.015 | 6.538 | 9.342 | 90.00 | 100.81 | 90.00 | -40448.187 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/m (11) | 9.206 | 6.771 | 9.437 | 90.00 | 100.24 | 90.00 | -393.441 eV | 0.57% | 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.