☆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☆108Updated this week
- ☆23Jul 23, 2019Updated 7 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆48Updated this week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 9 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Point Edge Transformer☆36Sep 28, 2025Updated 11 months ago
- Compute neighbor lists for atomistic systems☆85Sep 10, 2026Updated last week
- ☆12Oct 10, 2023Updated 2 years ago
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 4 months ago
- Unofficial Python port of the conformalmapping MATLAB toolbox☆16Nov 7, 2017Updated 8 years ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆52Updated this week
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 years ago
- ☆17Sep 17, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆26Oct 27, 2023Updated 2 years ago
- Implementation of sparse Pauli dynamics in Python☆16Jun 25, 2026Updated 2 months ago
- Collection of Tools for Computational Materials Science☆12Nov 1, 2022Updated 3 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 5 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated 4 months ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated last year
- 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 7 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14Oct 2, 2024Updated last year
- Jupyter notebook for an introduction to atomic-scale machine learning class☆18Nov 14, 2023Updated 2 years ago
- Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations☆10Mar 5, 2024Updated 2 years ago
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated 2 years ago
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 5 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆76Feb 21, 2025Updated last year
- General Reference Configuration Interaction package☆18Sep 9, 2026Updated last week
- ☆15Jan 7, 2026Updated 8 months ago
- Grid Generation☆11Mar 7, 2024Updated 2 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.
- ☆19Aug 9, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Jul 12, 2026Updated 2 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- PyTorch training at CSCS☆22Jul 4, 2025Updated last year
- An interactive structure/property explorer for materials and molecules☆184Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 8 months ago
- DFT control☆13Sep 14, 2023Updated 3 years ago