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) | 8.720 | 10.231 | 17.015 | 90.00 | 102.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.023 | 10.834 | 16.551 | 90.00 | 101.32 | 90.00 | -978.758 eV | 2.90% | Download CIF |
| MACE-OFF | P21/c (14) | 8.877 | 9.489 | 16.461 | 90.00 | 101.03 | 90.00 | -113873.285 kJ/mol | 2.21% | Download CIF |
| UMA Best | P21/c (14) | 8.723 | 10.234 | 17.025 | 90.00 | 102.76 | 90.00 | -974.018 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.379 | 11.716 | 16.457 | 90.00 | 101.40 | 90.00 | -978.662 eV | 5.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.187 | 10.163 | 16.735 | 90.00 | 102.85 | 90.00 | -113873.122 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.967 | 11.019 | 17.066 | 90.00 | 103.54 | 90.00 | -973.900 eV | 2.84% | 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.