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 | P1 (1) | 11.859 | 11.946 | 12.284 | 75.95 | 72.08 | 73.27 | - | - | Download CIF |
| MACE | P1 (1) | 11.663 | 11.690 | 12.104 | 76.13 | 71.79 | 73.73 | -1028.605 eV | 0.96% | Download CIF |
| MACE-OFF | P1 (1) | 11.582 | 11.641 | 12.063 | 77.04 | 71.21 | 72.82 | -99456.464 kJ/mol | 1.34% | Download CIF |
| UMA Best | P1 (1) | 11.856 | 11.945 | 12.281 | 75.98 | 72.09 | 73.25 | -1023.617 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 11.523 | 11.611 | 12.007 | 71.95 | 77.91 | 74.37 | -1028.693 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.578 | 11.677 | 12.111 | 77.97 | 71.22 | 72.59 | -99456.392 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P1 (1) | 11.772 | 11.911 | 12.278 | 77.72 | 71.73 | 72.75 | -1023.783 eV | 0.42% | 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.