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) | 14.104 | 12.692 | 7.340 | 90.00 | 100.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.343 | 12.449 | 7.554 | 90.00 | 98.47 | 90.00 | -921.658 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 14.024 | 12.628 | 7.246 | 90.00 | 99.95 | 90.00 | -119957.457 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 14.126 | 12.729 | 7.387 | 90.00 | 100.29 | 90.00 | -921.696 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.358 | 12.925 | 7.398 | 90.00 | 104.36 | 90.00 | -921.817 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.089 | 12.716 | 7.774 | 90.00 | 92.19 | 90.00 | -119957.335 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.491 | 12.798 | 7.612 | 90.00 | 95.36 | 90.00 | -921.550 eV | 1.92% | 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.