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 | P-1 (2) | 7.674 | 8.575 | 10.489 | 76.28 | 79.46 | 78.13 | - | - | Download CIF |
| MACE | P-1 (2) | 7.691 | 8.452 | 10.403 | 75.03 | 80.93 | 80.09 | -423.020 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.588 | 8.444 | 10.516 | 77.27 | 78.18 | 77.91 | -55614.055 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 7.671 | 8.564 | 10.506 | 76.24 | 79.32 | 78.19 | -421.598 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.057 | 9.558 | 9.639 | 88.01 | 82.74 | 86.23 | -422.992 eV | 6.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.952 | 9.606 | 9.858 | 94.73 | 91.39 | 92.55 | -55613.720 kJ/mol | 8.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.711 | 9.210 | 9.614 | 85.18 | 81.53 | 84.54 | -421.324 eV | 4.31% | 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.