Andrew-S-Rosen / covalent-hpc-plugin
Covalent plugin for HPC batch job schedulers (e.g. Slurm, PBS, LSF, Flux, Cobalt) built around PSI/J
☆9Updated 5 months ago
Alternatives and similar repositories for covalent-hpc-plugin:
Users that are interested in covalent-hpc-plugin are comparing it to the libraries listed below
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Training and evaluating machine learning models for atomistic systems.☆29Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆41Updated this week
- ☆25Updated 5 months ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- Library for Crystal Symmetry in Rust☆48Updated this week
- Jupyter Book source files for 2022 MSD summer research internship.☆12Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Distributed system for scaling quantum chemistry computations☆17Updated 3 weeks ago
- ☆17Updated 7 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Chemical intuition for surface science in a package.☆25Updated this week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆33Updated 2 weeks ago
- ☆20Updated 2 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆53Updated this week
- A software for automating materials science computations☆30Updated last week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆81Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated 2 weeks ago
- Computing representations for atomistic machine learning☆71Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆77Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆28Updated this week