Public releases of the NeuralIL differentiable neural-network force field
☆14Sep 10, 2024Updated last year
Alternatives and similar repositories for neuralil-public-releases
Users that are interested in neuralil-public-releases are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Apr 11, 2026Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 4 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆29Nov 14, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Generator of polynomial machine learning potentials☆20Updated this week
- AiSurf is an open-source package for analyzing surface microscopy images, based on established computer vision and machine learning techn…☆14Oct 2, 2025Updated 6 months ago
- Efficient misspecification uncertainties for linear regression☆17Apr 6, 2026Updated last week
- ☆13Apr 12, 2023Updated 3 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 6 months ago
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆14Mar 12, 2026Updated last month
- Grove 3D compass library for Arduino using HMC5883L☆15Jan 8, 2025Updated last year
- 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.
- ☆12Apr 17, 2025Updated last year
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 7 months ago
- Ground-state solver for a generalized Ising model, based on MAXSAT and convex optimization, following the algorithm described in Huang et…☆15Oct 26, 2016Updated 9 years ago
- ☆122Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Updated this week
- Algorithms for fast alignment of structures in finite and periodic systems.☆15Aug 11, 2022Updated 3 years ago
- Common NLP (text mining) tools for materials science and chemistry, for groups at Lawrence Berkeley National Lab (LBNL) and beyond.☆22Jul 8, 2022Updated 3 years ago
- jax library for E3 Equivariant Neural Networks☆228Apr 1, 2026Updated 2 weeks 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.
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020☆12May 4, 2021Updated 4 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago
- EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks…☆68Apr 13, 2026Updated last week
- Chemical intuition for surface science in a package.☆58Mar 30, 2026Updated 2 weeks ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Mar 9, 2026Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- Tips, tactics and themes for migraine suffering programmers like me.☆18Jun 30, 2012Updated 13 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆16Apr 10, 2024Updated 2 years ago
- Calculating electron-phonon couplings with DFTB.☆10Apr 1, 2026Updated 2 weeks 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
- BaCaDI: Bayesian Causal Discovery with Unknown Interventions☆13Feb 23, 2023Updated 3 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- ☆12May 10, 2024Updated last year