omron-sinicx / neural-structure-fieldLinks
☆11Updated 9 months ago
Alternatives and similar repositories for neural-structure-field
Users that are interested in neural-structure-field are comparing it to the libraries listed below
Sorting:
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆84Updated 11 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆54Updated last year
- Robust NN MD simulator☆20Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Updated 2 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated last year
- ☆45Updated last week
- ☆27Updated 3 years ago
- Automated crystal structure analysis based on blackbox optimisation☆33Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.☆32Updated 2 months ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆31Updated last year
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆109Updated 6 months ago
- Alchemical machine learning interatomic potentials☆31Updated 11 months ago
- ☆15Updated 8 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆59Updated 2 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Materials Transformers☆25Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 3 years ago
- Sparse Gaussian Process Potentials☆28Updated last month
- ☆19Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- dataset augmentation for atomistic machine learning☆20Updated 4 months ago