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 | Pbca (61) | 10.675 | 10.852 | 33.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.447 | 10.532 | 32.881 | 90.00 | 90.00 | 90.00 | -2542.509 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 10.425 | 32.976 | 10.512 | 90.00 | 90.00 | 90.00 | -307557.855 kJ/mol | 45.82% | Download CIF |
| UMA Best | Pbca (61) | 10.665 | 10.724 | 33.366 | 90.00 | 90.00 | 90.00 | -2538.061 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.436 | 32.365 | 10.589 | 90.00 | 90.00 | 90.00 | -2542.525 eV | 44.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.492 | 32.499 | 10.608 | 90.00 | 90.00 | 90.00 | -307557.560 kJ/mol | 44.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.764 | 32.946 | 10.831 | 90.00 | 90.00 | 90.00 | -2537.532 eV | 45.36% | 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.