๐ ๏ธ ๐ฃ๐๐๐ง๐๐ข๐ฅ๐ ๐ฅ๐๐๐๐๐ฆ๐ โ ๐ฎ๐ฌ๐ฎ๐ฒ.๐ฑ.๐ฎ๐ด
๐ฅ๐ฒ๐น๐ฒ๐ฎ๐๐ฒ ๐ฎ๐ฌ๐ฎ๐ฒ.๐ฑ.๐ฎ๐ด introduces several ๐ป๐ฒ๐ ๐ณ๐ฒ๐ฎ๐๐๐ฟ๐ฒ๐ for practical simulation workflows.
๐๐๐ฌ ๐๐๐๐๐๐๐๐๐ง๐ฆ
โข ๐ ๐๐๐ ๐๐๐๐ผ๐ฟ๐ถ๐ฎ๐น ๐ผ๐ป ๐๐ต๐ฒ ๐ฝ๐น๐ฎ๐๐ณ๐ผ๐ฟ๐บ
A new step-by-step tutorial shows how to use ๐ฃ๐๐๐ต๐ผ๐ป-๐ฏ๐ฎ๐๐ฒ๐ฑ ๐บ๐ฎ๐ฐ๐ต๐ถ๐ป๐ฒ-๐น๐ฒ๐ฎ๐ฟ๐ป๐ฒ๐ฑ ๐ณ๐ผ๐ฟ๐ฐ๐ฒ๐ณ๐ถ๐ฒ๐น๐ฑ๐ for structural relaxation, phonon calculations, and related workflows โ with ๐ ๐ถ๐ฐ๐ฟ๐ผ๐๐ผ๐ณ๐โ๐ ๐ ๐ฎ๐๐๐ฒ๐ฟ๐ฆ๐ถ๐บ as a featured implementation and ๐ก๐ฉ๐๐๐๐ ๐๐ฃ๐จ๐ as an accelerator.
โข ๐ ๐๐๐ ๐ถ๐ป ๐๐๐ฝ๐๐๐ฒ๐ฟ / ๐๐๐ฝ๐๐๐ฒ๐ฟ๐๐ถ๐๐ฒ
A new notebook demonstrates how to use the ๐ ๐๐๐ universal forcefield for structural pre-relaxation directly in a web browser, with no additional infrastructure required.
โข ๐ก๐ฒ๐ ๐ป๐ผ๐๐ฒ๐ฏ๐ผ๐ผ๐ธ๐ ๐ณ๐ผ๐ฟ ๐บ๐ฎ๐๐ฒ๐ฟ๐ถ๐ฎ๐น๐ ๐ฐ๐ฎ๐น๐ฐ๐๐น๐ฎ๐๐ถ๐ผ๐ป๐
New Jupyter notebooks have been added for:
๐ฆ๐๐ฟ๐ณ๐ฎ๐ฐ๐ฒ ๐๐ป๐ฒ๐ฟ๐ด๐
๐๐พ๐๐ฎ๐๐ถ๐ผ๐ป ๐ผ๐ณ ๐ฆ๐๐ฎ๐๐ฒ
๐๐๐๐ง๐จ๐ฅ๐๐ฆ
โข Platform tutorial: Python-based MLFF workflows with MatterSim, including GPU acceleration
โข Jupyter / JupyterLite: MACE for structure pre-relaxation
โข Jupyter notebook for Surface Energy
โข Jupyter notebook for Equation of State
โข Webinar, Mat3ra-2D Season 2 Episode 2: Relaxation with MLFF DFT
๐๐ ๐ฃ๐ฅ๐ข๐ฉ๐๐ ๐๐ก๐ง๐ฆ
โข Surface Energy workflow updated to reuse build metadata from mat3ra-made
๐๐๐ซ๐๐ฆ
โข Fixed CLI jobs not registering in the web interface
โข Fixed reuse of identical Python virtualenvs
โข Fixed saving Combinatorial Set materials in MD/WA
๐๐ข๐ฅ ๐๐๐ฉ๐๐๐ข๐ฃ๐๐ฅ๐ฆ
โข Mat3ra-2D manuscript:
buff.ly/inR3GjJ
โข Update publish name for
buff.ly/nZ2F7qJ to ๐บ๐ฎ๐๐ฏ๐ฟ๐ฎ-๐ป๐ผ๐๐ฒ๐ฏ๐ผ๐ผ๐ธ๐-๐๐๐ถ๐น๐
More on the highlights in the next additional posts on this topic! ๐
๐ Try it for free at
buff.ly/C6bQY0M
๐ถ๐๐บ๐ ๐ฝ๐ ๐๐๐ ๐๐๐๐๐ ๐๐ฟ ๐๐๐พ๐๐พ ๐ผ๐๐บ๐๐๐พ๐? ๐ฒ๐๐บ๐๐พ ๐๐๐๐ ๐๐๐๐๐๐๐๐ ๐๐๐๐ ๐๐ ๐ป๐พ๐
๐๐.๐
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