GTML-LAB / Equitorch
☆17Updated 4 months ago
Alternatives and similar repositories for Equitorch:
Users that are interested in Equitorch are comparing it to the libraries listed below
- An object-aware diffusion model for generating chemical reactions☆122Updated 9 months ago
- ☆49Updated last year
- Example scripts using the CSD Python API☆71Updated this week
- ☆16Updated 7 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 3 months ago
- ☆129Updated 6 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆100Updated last month
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆20Updated 7 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆20Updated last month
- Universal Transfer Learning in Porous Materials, including MOFs.☆94Updated 9 months ago
- ☆31Updated last year
- ☆21Updated 8 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆23Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆26Updated last year
- AI-enhanced computational chemistry☆77Updated this week
- binding free energy estimator 2☆112Updated 3 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 2 years ago
- A collection of Nerual Network Models for chemistry☆117Updated 2 weeks ago
- G-SchNet extension for SchNetPack☆57Updated 4 months ago
- ☆39Updated 8 months ago
- Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…☆73Updated last year
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- MACE-OFF23 models☆31Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆11Updated 4 months ago
- ☆23Updated 2 years ago