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 (4) | 6.402 | 9.614 | 10.133 | 90.00 | 104.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.506 | 9.672 | 9.647 | 90.00 | 103.20 | 90.00 | -403.731 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 6.248 | 9.405 | 10.042 | 90.00 | 104.36 | 90.00 | -71623.853 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 6.457 | 9.673 | 10.211 | 90.00 | 104.66 | 90.00 | -402.625 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 6.624 | 9.381 | 10.036 | 90.00 | 109.09 | 90.00 | -403.346 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.465 | 9.412 | 10.016 | 90.00 | 107.04 | 90.00 | -71623.464 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 6.714 | 9.463 | 10.272 | 90.00 | 107.74 | 90.00 | -402.381 eV | 1.58% | 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.