sparks-baird / matbench-genmetrics
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
☆35Updated 8 months ago
Alternatives and similar repositories for matbench-genmetrics:
Users that are interested in matbench-genmetrics are comparing it to the libraries listed below
- A text-guided diffusion model for crystal structure generation☆35Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 3 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- ☆10Updated last year
- ☆24Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆38Updated last week
- MACE-OFF23 models☆32Updated 2 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆36Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Active Learning for Machine Learning Potentials☆49Updated 9 months ago
- ☆28Updated 2 years ago
- ☆31Updated 4 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Original implementation of CSPML☆23Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆20Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆24Updated 6 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆17Updated 4 months ago
- ☆22Updated 5 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆37Updated 2 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆17Updated 6 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- ☆23Updated 2 months ago
- MACE_Osaka24 models☆14Updated last month
- Official implementation of DeepDFT model☆69Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- python workflow toolkit☆37Updated this week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆17Updated last month
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago