sparks-baird / matbench-genmetrics
Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
☆35Updated 9 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☆37Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- Original implementation of CSPML☆23Updated 2 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated this week
- ☆24Updated 11 months ago
- ☆28Updated 2 years ago
- ☆23Updated 7 months ago
- MACE-OFF23 models☆31Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last week
- ☆21Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months 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
- ☆10Updated last year
- ☆31Updated 4 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆19Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆50Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 3 months ago