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) | 7.774 | 16.427 | 11.707 | 90.00 | 113.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.399 | 16.014 | 11.118 | 90.00 | 113.54 | 90.00 | -891.547 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.067 | 15.571 | 10.212 | 90.00 | 103.35 | 90.00 | -120794.425 kJ/mol | 5.44% | Download CIF |
| UMA Best | P21/c (14) | 7.736 | 16.377 | 11.650 | 90.00 | 113.44 | 90.00 | -880.759 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.412 | 16.045 | 11.122 | 90.00 | 113.69 | 90.00 | -891.519 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.464 | 16.192 | 11.509 | 90.00 | 111.81 | 90.00 | -121855.409 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.676 | 16.390 | 11.661 | 90.00 | 113.54 | 90.00 | -880.683 eV | 0.33% | 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.