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) | 5.559 | 14.523 | 13.463 | 90.00 | 98.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.372 | 14.189 | 13.221 | 90.00 | 96.78 | 90.00 | -706.621 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 5.386 | 14.256 | 13.297 | 90.00 | 100.08 | 90.00 | -90827.484 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21 (4) | 5.570 | 14.582 | 13.510 | 90.00 | 98.14 | 90.00 | -703.542 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 5.304 | 14.444 | 13.248 | 90.00 | 97.29 | 90.00 | -706.411 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.374 | 14.467 | 13.396 | 90.00 | 97.85 | 90.00 | -90827.354 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21 (4) | 5.476 | 14.729 | 13.480 | 90.00 | 97.75 | 90.00 | -703.542 eV | 0.54% | 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.