☆21May 31, 2025Updated last year
Alternatives and similar repositories for Equitorch
Users that are interested in Equitorch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆13Oct 31, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jun 22, 2026Updated last week
- ☆53Jun 16, 2026Updated 2 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43May 28, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆26May 26, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Generative Diffusion Model for Crystal Symmetry☆26Apr 13, 2026Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆29Feb 14, 2025Updated last year
- Implementing LRP (Layer-wise Relevance Propagation) for a sequence-to-sequence model with GRU layers.☆12Sep 8, 2023Updated 2 years ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- ☆13Jul 22, 2025Updated 11 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Jun 3, 2026Updated last month
- ☆13May 21, 2024Updated 2 years ago
- ☆18Apr 30, 2025Updated last year
- ☆24Dec 11, 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.
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 8 months ago
- A python library for calculating materials properties from the PES☆147Jun 22, 2026Updated 2 weeks ago
- DeepSPIN method for deep learning potential of magnetic systems☆21Jun 4, 2023Updated 3 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Jun 25, 2026Updated last week
- Tool to fetch, parse, and standardize materials data from various databases for LeMaterial.☆18Jun 8, 2026Updated 3 weeks ago
- Protein function prediction using protein structures and deep graph neural networks.☆22Jan 24, 2025Updated last year
- 身份证翻译模板☆11May 25, 2020Updated 6 years ago
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year
- ☆30Nov 12, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆17Jan 29, 2025Updated last year
- ☆18May 22, 2025Updated last year
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆29Jun 29, 2026Updated last week
- ☆12Nov 11, 2019Updated 6 years ago
- [ICML 2025 GenBio Workshop] Official Implementation for "Electrostatics from Laplacian Eigenbasis for Neural Network Interatomic Potentia…☆18Jun 12, 2025Updated last year
- Spectral analysis and training of dense layers☆17Jan 12, 2024Updated 2 years ago
- A python library for replica exchange transition interface sampling with infinite swaps☆14May 26, 2026Updated last month
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆12Nov 3, 2019Updated 6 years ago
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated 2 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- REconstruction of dyNAmIc models through Stratified Sampling using Artificial Neural networks and Concepts of Evolution strategies☆19Feb 13, 2026Updated 4 months ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆14Oct 6, 2025Updated 9 months ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago