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) | 4.838 | 23.623 | 8.901 | 90.00 | 98.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.665 | 23.100 | 8.876 | 90.00 | 97.71 | 90.00 | -644.392 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 4.807 | 22.977 | 8.510 | 90.00 | 97.48 | 90.00 | -67371.821 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21 (4) | 4.808 | 23.501 | 8.848 | 90.00 | 97.93 | 90.00 | -642.129 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 4.705 | 23.372 | 8.662 | 90.00 | 97.30 | 90.00 | -643.897 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.809 | 23.488 | 8.449 | 90.00 | 96.93 | 90.00 | -67371.756 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 4.818 | 23.613 | 8.568 | 90.00 | 97.27 | 90.00 | -642.081 eV | 0.78% | 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.