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) | 5.612 | 6.494 | 14.066 | 90.00 | 111.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.454 | 6.607 | 14.964 | 90.00 | 107.80 | 90.00 | -320.682 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 5.500 | 6.184 | 14.251 | 90.00 | 109.09 | 90.00 | -54682.324 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 5.634 | 6.544 | 14.253 | 90.00 | 110.88 | 90.00 | -319.026 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.300 | 6.109 | 13.818 | 90.00 | 101.31 | 90.00 | -321.446 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.510 | 6.224 | 14.274 | 90.00 | 109.71 | 90.00 | -54682.296 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.565 | 6.701 | 13.648 | 90.00 | 101.13 | 90.00 | -318.016 eV | 2.11% | 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.