SOAP (Smooth Overlap of Atomic Positions) implementation with numpy
☆11May 11, 2018Updated 7 years ago
Alternatives and similar repositories for SOAPY
Users that are interested in SOAPY are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- tools for graph-based machine-learning potentials in jax☆26Apr 9, 2024Updated last year
- Calculation framework☆13Jan 20, 2026Updated 2 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 3 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Calculation of Wigner symbols and related constants☆12May 13, 2025Updated 10 months ago
- C++ Library for Electrostatics☆20Sep 19, 2025Updated 6 months ago
- ☆23May 1, 2023Updated 2 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆15Aug 11, 2022Updated 3 years ago
- Stochastic Gradient MCMC for Jax☆18May 19, 2025Updated 10 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆26Mar 11, 2026Updated 2 weeks ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- ☆22Mar 18, 2024Updated 2 years ago
- 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.
- Structure-based out-of-distribution (OOD) material property prediction: a benchmark study☆15May 17, 2025Updated 10 months ago
- ☆11Nov 3, 2019Updated 6 years ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆462Sep 27, 2025Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- Python wrappers for the Alloy Theoretic Automated Toolkit☆12Mar 19, 2013Updated 13 years ago
- Experimental Vim key bindings for Godot's built-in script editor.☆10Jan 3, 2022Updated 4 years ago
- ☆74Mar 19, 2021Updated 5 years ago
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated 11 months ago
- ☆13Nov 2, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- General purpose tools for high-throughput catalysis☆103May 20, 2025Updated 10 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- A Godot game engine module that facilitates running external processes and communicating with them via standard I/O☆15Feb 3, 2022Updated 4 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- This is a new version of Learning Active Learning which uses reinforcement learning☆13May 17, 2022Updated 3 years ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Plugin for Godot engine. Keep ideas and notes of your Godot projects.☆11Mar 17, 2019Updated 7 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆118Jun 28, 2024Updated last year
- Android Location API implementation for Godot☆10Nov 5, 2022Updated 3 years ago