The Materials Project Application¶
From the official Materials Project website:
The Materials Project is a multi-institution, multi-national effort to compute the properties of all inorganic materials and provide the data and associated analysis algorithms for every materials researcher free of charge. The ultimate goal of the initiative is to drastically reduce the time needed to invent new materials by focusing costly and time-consuming experiments on compounds that show the most promise computationally.
Simmate built a
materials_project app which incorporates workflows used by the Materials Project. This includes preferred DFT settings, dynamic settings, error handlers, and more. Registering this app will introduce numerous new workflow presets that build on several other apps (VASP, Bader, etc.).
materials_project(and it's dependencies) to the list of installed Simmate apps with:
simmate config add materials_project
For Bader workflows, make sure you have the Bader command (from the Henkleman group) installed using one of two options:
For VASP workflows, make sure you have the
vasp_stdcommand installed using one of two options:
(for beginners) Install Docker-Desktop. Then run the following commands:
simmate config update "vasp.docker.enable=True" simmate config update "vasp.docker.image=example.com:vasp/latest"
VASP is a commercial software, so we cannot provide Docker images for it. This is why you must provide a private image via
(for experts) Install VASP using offical guides and make sure
vasp_stdis in the path
Update your database to include custom tables from the app:
simmate database update
Ensure everything is configured correctly:
simmate config test materials_project