PyTorch-based auto-differentiable orbital-free density functional theory package
☆13Mar 19, 2024Updated 2 years ago
Alternatives and similar repositories for profess-ad
Users that are interested in profess-ad are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Powder X-ray diffraction Rietveld refinement using FullProf.☆12Mar 20, 2022Updated 4 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆48Apr 20, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆19Mar 14, 2023Updated 3 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- ☆15Mar 3, 2026Updated last month
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 7 months ago
- Tiny games that can be played right in the terminal☆19Nov 7, 2022Updated 3 years ago
- PySCF with auto-differentiation☆96Updated this week
- Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK☆25Dec 31, 2025Updated 4 months ago
- Determinant quantum Monte Carlo code for simulating an antiferromagnetic quantum critical metal☆22Dec 9, 2020Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- A free frontend for the conformal bootstrap☆22Jul 9, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- Fixed-radius near neighbors search algorithm implemented in Python using Numba and Numpy for performance.☆13Apr 13, 2026Updated 2 weeks ago
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 7 months ago
- Examples for using ApproFun.jl☆25Jan 9, 2025Updated last year
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 8 months ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- 🦜 Floq: Accelerate the world's discoveries through high-performance quantum simulation and optimization.☆19Sep 30, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- (NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination☆19Nov 16, 2023Updated 2 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- ☆11Sep 16, 2024Updated last year
- Python modules for electron–phonon models☆38Apr 14, 2026Updated 2 weeks ago
- Exchange correlation functionals translated from libxc to jax☆52Mar 24, 2025Updated last year
- Install script collection for open-source software☆14Apr 18, 2026Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Jun 26, 2023Updated 2 years ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆14Mar 13, 2026Updated last month
- Defect structure-searching employing chemically-guided bond distortions☆120Apr 22, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- Electronegativity equilibration model for atomic partial charges☆24Mar 9, 2026Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- an infrastructure wiki. POC☆17Sep 12, 2019Updated 6 years ago
- Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"☆14Jul 2, 2023Updated 2 years ago
- Automatic Functional Differentiation in JAX☆85Sep 18, 2025Updated 7 months ago
- An implementation of "Supervised Learning with Quantum-Inspired Tensor Networks" using TensorFlow☆11May 13, 2018Updated 7 years ago