Activity Feed

1. Crystal structures for composition: Fe12Bi2S

   .zip file

   4 unique crystal structures for composition Fe12Bi2S

   @mmoderwell

   #materials-science1h

2. Chemeleon

   service

   is a text-guided diffusion model for crystal structure generation. Generate structures from text descriptions, target compositions, or explore chemical systems.

   @mmoderwell

   #materials-science1h

3. Fe6N phase diagram

   .html file

   Phase diagram of Fe6N; e_above_hull: 0.272291 eV/atom; predicted_stable: False

   @mmoderwell

   #permanent-magnets4h

4. Fe12N2 chemeleon gen_0 - relaxed - 2x2x2 supercell

   .cif file

   Supercell 2x2x2 of Fe6N (Space group: P1, 8 symmetry operations)

   @mmoderwell

   #permanent-magnets4h

5. Fe12N2 chemeleon gen_0 - relaxed

   .cif file

   Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -114.7984 eV; energy change = -1.2879 eV; symmetry: P1 → P1

   @mmoderwell

   #permanent-magnets4h

6. Fe12N2 chemeleon gen_0

   .cif file

   @mmoderwell

   #permanent-magnets4h

7. Phase-diagram and energy-above-hull endpoint announcement

   post

   Try it with your own structures here:

   @mmoderwell

   #materials-science9h

8. Ba2YCu3O7 phase diagram

   .html file

   Phase diagram of Ba2YCu3O7; e_above_hull: 0.024753 eV/atom; predicted_stable: False

   @mmoderwell

   #superconductors10h

9. TiO2 - relaxed - 2x2x2 supercell

   .cif file

   Supercell 2x2x2 of TiO2 (Space group: P-3m1, 96 symmetry operations)

   @mmoderwell

   #materials-science22h

10. TiO2 phase diagram 1

    .html file

    Phase diagram of TiO2; e_above_hull: 0.190769 eV/atom; predicted_stable: False

    @mmoderwell

    #materials-science22h

11. TiO2 - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -26.3454 eV; energy change = -0.0003 eV; symmetry: P-3m1 → P-3m1

    @mmoderwell

    #materials-science22h

12. TiO2

    .cif file

    (Space group: P-3m1 #164, Crystal system: trigonal, Point group: -3m)

    @mmoderwell

    #materials-science22h

13. Exploration of crystal chemical space using text-guided generative artificial intelligence

    PDF file

    This paper introduces a model, named Chemeleon, designed to generate chemical compositions and crystal structures by learning from both textual descriptions and three-dimensional structural data.

    @mmoderwell

    #materials-science23h

14. Fe16N3 phase diagram

    .html file

    Phase diagram of Fe16N3; e_above_hull: 0.224104 eV/atom; predicted_stable: False

    @mmoderwell

    #materials-science23h

15. Fe16N2 2 - relaxed

    .cif file

    Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -144.1474 eV; energy change = -0.1651 eV; symmetry: I4/mmm → I4/mmm

    @mmoderwell

    #materials-science23h

16. Fe16N2 2

    .cif file

    Fe16N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)

    @mmoderwell

    #materials-science24h

17. Fe8N phase diagram

    .html file

    Phase diagram of Fe8N; e_above_hull: 0.317927 eV/atom; predicted_stable: False

    @mmoderwell

    #materials-science24h

18. Fe16N2 1

    .cif file

    Fe16N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)

    @mmoderwell

    #materials-science24h

19. Generated crystal structures for Y-Ba-Cu-O

    .zip file

    4 generated crystal structures for the chemical system Y-Ba-Cu-O

    @mmoderwell

    #superconductors24h

20. TiO2 phase diagram

    .html file

    Phase diagram of TiO2; e_above_hull: 0.003695 eV/atom; predicted_stable: False

    @mmoderwell

    #all1d