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precomputed thermodynamic properties from the Virtual Chemistry database
new benchmarkProposals and suggestions for new benchmarksProposals and suggestions for new benchmarksStatus: Open.#830 In ddmms/ml-peg;Move wiggle150 to conformers
enhancementNew feature or requestNew feature or requestStatus: Open.#829 In ddmms/ml-peg;- Status: Open.#823 In ddmms/ml-peg;
- Status: Open.#811 In ddmms/ml-peg;
- Status: Open.#809 In ddmms/ml-peg;
thermodynamic properties from the Virtual Chemistry database
new benchmarkProposals and suggestions for new benchmarksProposals and suggestions for new benchmarksStatus: Open.#806 In ddmms/ml-peg;Add testing for model precison
enhancementNew feature or requestNew feature or requesttestingUnit testing or CIUnit testing or CIStatus: Open.#801 In ddmms/ml-peg;Move all data to separate directory
breakingAPI breaking changesAPI breaking changesenhancementNew feature or requestNew feature or requestquestionFurther information is requestedFurther information is requestedStatus: Open.#800 In ddmms/ml-peg;Add Translational Symmetry benchmark
new benchmarkProposals and suggestions for new benchmarksProposals and suggestions for new benchmarksStatus: Open.#789 In ddmms/ml-peg;Fix silent float32 precision truncation in MatterSim graph construction
bugSomething isn't workingSomething isn't workingStatus: Open.#786 In ddmms/ml-peg;Set SevenNet precision
enhancementNew feature or requestNew feature or requestStatus: Open.#784 In ddmms/ml-peg;Interrupt dynamics when forces explode
enhancementNew feature or requestNew feature or requestStatus: Open.#770 In ddmms/ml-peg;