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 4 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 template for Python packages. Developed by the @quantum-accelerators☆15Updated this week
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- ☆22Updated 4 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆38Updated this week
- ⚛ download and manipulate atomistic datasets☆43Updated 3 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- ☆21Updated last year
- Computing representations for atomistic machine learning☆67Updated last month
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆75Updated this week
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- ☆13Updated last year
- ☆40Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆10Updated 2 weeks ago
- ☆11Updated last year
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516☆32Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 11 months ago
- Training and evaluating machine learning models for atomistic systems.☆27Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆18Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆22Updated this week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week