ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
☆17Mar 18, 2024Updated 2 years ago
Alternatives and similar repositories for aenet-PyTorch
Users that are interested in aenet-PyTorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Oct 29, 2023Updated 2 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Utilities for ab initio modeling suite CRYSTAL, developed in Turin University☆11Aug 28, 2025Updated 11 months ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆40Jul 22, 2022Updated 4 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 3 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.
- ☆17May 12, 2025Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆37Aug 1, 2026Updated last week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Jul 31, 2026Updated last week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated 2 years ago
- ☆19Aug 8, 2024Updated 2 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 months ago
- A code to generate atomic structure with symmetry☆381Updated this week
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 3 years ago
- 量子ソフトウェア産学協働ゼミ☆17Feb 12, 2026Updated 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.
- ☆19Jul 7, 2024Updated 2 years ago
- ☆14Sep 7, 2023Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- ☆14Jan 12, 2024Updated 2 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)☆18Apr 19, 2022Updated 4 years ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 3 years ago
- IANN (InterAtomic Neural Network Framework) is an equivariant interatomic neural network potential framework package☆18Updated this week
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 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.
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- ☆14May 21, 2024Updated 2 years ago
- Active Learning for Machine Learning Potentials☆70Jun 20, 2026Updated last month
- Graph-and-node based workflows☆23Aug 3, 2026Updated last week
- ☆12Dec 8, 2022Updated 3 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- ☆112Jun 5, 2026Updated 2 months ago
- This repository contains the code for the paper "TaylorShift: Shifting the Complexity of Self-Attention from Squared to Linear (and Back)…☆15Feb 25, 2026Updated 5 months 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.
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- Building blocks for scientific data pipelines☆43Updated this week
- ☆10Jun 28, 2023Updated 3 years ago
- Transformer in Chemical Language Model sometimes misunderstands chirality☆13Apr 19, 2024Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆31Oct 14, 2021Updated 4 years ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 years ago