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Materials Project
Materials Project
3:28 AM
Materials Project - Materials Science Community…: Unmatched formation energy per atom of Li9Al4 (mp-568404)
posted on May 13, 2022 by Arindam_Sannyal

Dear Altruists I am trying to plot a ternary phase diagram of Li-Al-O2 system. According to the materials project, the Li9Al4 is unstable in the convex hull of Li-Al binary. When I was calculating the formation energy per atom of different structures, I found that the formation energy of Li9Al4 from my VASP calculation (-0.156 eV) does not match with the reference Li9Al4 (mp-56840…

 
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13 hours later…
Materials Project
Materials Project
4:58 PM
Materials Project - Materials Science Community…: In search of resources to help w. self-taught/"amateur" molecular modeling skills
posted on May 13, 2022 by krowney

Hi- I run a study-group (made up from data-scientists, math, and physics people who are quite tech-literate) who’ve decided to learn molecular modeling techniques. The team is looking for a good introductory (and open-source) package that’d help focus our study. We’ve looked at ASE, Gromacs, Pyquante etc…and read a bunch of papers; but it’s still unclear for us - as beginners …

 

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