☆14May 22, 2025Updated 10 months ago
Alternatives and similar repositories for lagnet-dft
Users that are interested in lagnet-dft are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Datasets for benchmarking machine learning models for predicting Li-ion migration☆31Jun 5, 2025Updated 9 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Mar 16, 2026Updated last week
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- ☆45Updated this week
- 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.
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Mar 13, 2026Updated last week
- ☆16Apr 30, 2025Updated 10 months ago
- ☆20Oct 18, 2022Updated 3 years ago
- ☆35Sep 21, 2023Updated 2 years ago
- A foundational potential energy dataset for materials☆53Mar 2, 2026Updated 3 weeks ago
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated last year
- [ICML 2025 GenBio Workshop] Official Implementation for "Electrostatics from Laplacian Eigenbasis for Neural Network Interatomic Potentia…☆17Jun 12, 2025Updated 9 months ago
- A python library for replica exchange transition interface sampling with infinite swaps☆13Mar 18, 2026Updated last week
- 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.
- ☆30Jul 4, 2025Updated 8 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- "Independent Component Analysis of BIg Omics Data"☆13Nov 3, 2022Updated 3 years ago
- Official implementation of DeepDFT model☆87Feb 28, 2023Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 6 months ago
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated last year
- GOLF: Gradual Optimization Learning for Conformational Energy Minimization☆19Aug 16, 2024Updated last year
- Knowledge management for crypto natives.☆18Feb 10, 2026Updated last month
- 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.
- Nanoreactor analysis codes (not yet released)☆12Apr 24, 2023Updated 2 years ago
- A userscript to insert citations from Zotero into ShareLaTeX as you write☆11Feb 26, 2024Updated 2 years ago
- Multi-Arm Bandits for online recommendations via Particle Thompson Sampling with Probabilistic Matrix Factorization☆14May 9, 2018Updated 7 years ago
- Tutorial notebook for symmetry features in ASE☆25Nov 21, 2019Updated 6 years ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆16Jan 27, 2025Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Mar 16, 2026Updated last week
- Lightweight library for creating services using just Python☆11Aug 1, 2023Updated 2 years ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 8 months ago
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated 2 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Manager for first-principles calculations☆18Feb 16, 2026Updated last month
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated 2 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Mar 9, 2026Updated 2 weeks ago
- Metric-Semantic Dense Mapping and SLAM system☆20Jan 28, 2026Updated last month
- ☆18Aug 14, 2017Updated 8 years ago
- Adaptive sampling algorithms for molecular transitions☆25Mar 19, 2026Updated last week
- Original implementation of CSPML☆29Dec 22, 2024Updated last year