☆12Apr 15, 2024Updated 2 years ago
Alternatives and similar repositories for nice
Users that are interested in nice are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- ☆23Jul 23, 2019Updated 6 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43May 6, 2026Updated 2 weeks ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- 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.
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17May 10, 2026Updated last week
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated last year
- ☆12Oct 10, 2023Updated 2 years ago
- Unofficial Python port of the conformalmapping MATLAB toolbox☆16Nov 7, 2017Updated 8 years ago
- Point Edge Transformer☆34Sep 28, 2025Updated 7 months ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated 3 weeks ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- ☆17Sep 16, 2025Updated 8 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆17Sep 17, 2025Updated 8 months ago
- Implementation of sparse Pauli dynamics in Python☆15Oct 5, 2025Updated 7 months ago
- Collection of Tools for Computational Materials Science☆12Nov 1, 2022Updated 3 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆30Sep 28, 2020Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- public version of our general contraction code project☆11Jan 26, 2026Updated 3 months ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆61Nov 26, 2025Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated last year
- Jupyter notebook for an introduction to atomic-scale machine learning class☆18Nov 14, 2023Updated 2 years ago
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆17Dec 5, 2023Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆74Feb 21, 2025Updated last year
- ☆15Apr 26, 2026Updated 3 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆121May 11, 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.
- Alternative backends for constructing MPOs from sums of operators.☆18May 1, 2026Updated 2 weeks ago
- PyTorch training at CSCS☆22Jul 4, 2025Updated 10 months ago
- DFT control☆12Sep 14, 2023Updated 2 years ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆42Feb 11, 2025Updated last year
- An interactive structure/property explorer for materials and molecules☆175May 14, 2026Updated last week
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆48Apr 20, 2026Updated last month
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆68May 13, 2026Updated last week